4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride

C102H123Cl7F4N14O35S4 — CID 157422385

About 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride

4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride (PubChem CID 157422385) has the molecular formula C102H123Cl7F4N14O35S4 and a molecular weight of 2557.60 g/mol. Its IUPAC name is 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride
• PubChem CID: 157422385
• Molecular Formula: C102H123Cl7F4N14O35S4
• Molecular Weight: 2557.60 g/mol
• Exact Mass: 2552.49
• IUPAC Name: 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride
• SMILES: COC(=O)Cn1c(=O)oc2cc(N(CCN3CCOCC3)S(C)(=O)=O)ccc21.COC(=O)Cn1c(=O)oc2cc(NS(C)(=O)=O)ccc21.CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)oc(=O)n2CC(=O)O.CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)oc(=O)n2CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.Cl.Cl.ClCCN1CCOCC1.[O-][n+]1cc(Cl)c(C[C@H](O)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1
• InChI: InChI=1S/C34H36Cl2F2N4O10S.C18H17Cl2F2NO4.C17H23N3O7S.C16H21N3O7S.C11H12N2O6S.C6H12ClNO.2ClH/c1-53(46,47)42(9-8-39-10-12-48-13-11-39)23-5-6-27-30(15-23)52-34(44)41(27)19-32(43)50-29(16-24-25(35)17-40(45)18-26(24)36)22-4-7-28(51-33(37)38)31(14-22)49-20-21-2-3-21;19-13-7-23(25)8-14(20)12(13)6-15(24)11-3-4-16(27-18(21)22)17(5-11)26-9-10-1-2-10;1-25-16(21)12-19-14-4-3-13(11-15(14)27-17(19)22)20(28(2,23)24)6-5-18-7-9-26-10-8-18;1-27(23,24)19(5-4-17-6-8-25-9-7-17)12-2-3-13-14(10-12)26-16(22)18(13)11-15(20)21;1-18-10(14)6-13-8-4-3-7(12-20(2,16)17)5-9(8)19-11(13)15;7-1-2-8-3-5-9-6-4-8;;/h4-7,14-15,17-18,21,29,33H,2-3,8-13,16,19-20H2,1H3;3-5,7-8,10,15,18,24H,1-2,6,9H2;3-4,11H,5-10,12H2,1-2H3;2-3,10H,4-9,11H2,1H3,(H,20,21);3-5,12H,6H2,1-2H3;1-6H2;2*1H/t29-;15-;;;;;;/m00....../s1
• InChIKey: FVRQXZSUHVCHKH-CXJKCALCSA-N
• XLogP: 10.03
• TPSA: 575.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2557.60
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride?

The IUPAC name of 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride (CID 157422385) is 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride.

What is the SMILES notation for 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride?

The canonical SMILES for 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride is COC(=O)Cn1c(=O)oc2cc(N(CCN3CCOCC3)S(C)(=O)=O)ccc21.COC(=O)Cn1c(=O)oc2cc(NS(C)(=O)=O)ccc21.CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)oc(=O)n2CC(=O)O.CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)oc(=O)n2CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.Cl.Cl.ClCCN1CCOCC1.[O-][n+]1cc(Cl)c(C[C@H](O)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1.

What is the InChIKey of 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride?

The InChIKey is FVRQXZSUHVCHKH-CXJKCALCSA-N. The full InChI is InChI=1S/C34H36Cl2F2N4O10S.C18H17Cl2F2NO4.C17H23N3O7S.C16H21N3O7S.C11H12N2O6S.C6H12ClNO.2ClH/c1-53(46,47)42(9-8-39-10-12-48-13-11-39)23-5-6-27-30(15-23)52-34(44)41(27)19-32(43)50-29(16-24-25(35)17-40(45)18-26(24)36)22-4-7-28(51-33(37)38)31(14-22)49-20-21-2-3-21;19-13-7-23(25)8-14(20)12(13)6-15(24)11-3-4-16(27-18(21)22)17(5-11)26-9-10-1-2-10;1-25-16(21)12-19-14-4-3-13(11-15(14)27-17(19)22)20(28(2,23)24)6-5-18-7-9-26-10-8-18;1-27(23,24)19(5-4-17-6-8-25-9-7-17)12-2-3-13-14(10-12)26-16(22)18(13)11-15(20)21;1-18-10(14)6-13-8-4-3-7(12-20(2,16)17)5-9(8)19-11(13)15;7-1-2-8-3-5-9-6-4-8;;/h4-7,14-15,17-18,21,29,33H,2-3,8-13,16,19-20H2,1H3;3-5,7-8,10,15,18,24H,1-2,6,9H2;3-4,11H,5-10,12H2,1-2H3;2-3,10H,4-9,11H2,1H3,(H,20,21);3-5,12H,6H2,1-2H3;1-6H2;2*1H/t29-;15-;;;;;;/m00....../s1.

What are the key properties of 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride?

4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride has a molecular weight of 2557.60 g/mol, XLogP of 10.03, 44 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloroethyl)morpholine;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-(methanesulfonamido)-2-oxo-1,3-benzoxazol-3-yl]acetate;methyl 2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetate;2-[6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-1,3-benzoxazol-3-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 157422385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).