2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane

C90H121Cl2F13N11O5S2- — CID 167564624

About 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane

2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane (PubChem CID 167564624) has the molecular formula C90H121Cl2F13N11O5S2- and a molecular weight of 1819.04 g/mol. Its IUPAC name is 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane
• PubChem CID: 167564624
• Molecular Formula: C90H121Cl2F13N11O5S2-
• Molecular Weight: 1819.04 g/mol
• Exact Mass: 1816.82
• IUPAC Name: 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane
• SMILES: C1CCOC1.CC1CCC(N(C)CC(F)(F)F)CC1.CCC(F)(F)F.CCC1CCC(C)CC1.CCc1cc(-c2ccc(C)nc2C)cc2cnc(F)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)CC(F)(F)F)CC3)nc12.CN(CC(F)(F)F)C1CCC(N)CC1.O=S([O-])c1ccccc1Cl
• InChI: InChI=1S/C32H35ClF3N5O2S.C17H16FN3.C10H18F3N.C9H17F3N2.C9H18.C6H5ClO2S.C4H8O.C3H5F3/c1-4-21-15-22(27-14-11-25(38-20(27)2)18-44(42,43)29-8-6-5-7-28(29)33)16-23-17-37-31(40-30(21)23)39-24-9-12-26(13-10-24)41(3)19-32(34,35)36;1-4-12-7-13(15-6-5-10(2)20-11(15)3)8-14-9-19-17(18)21-16(12)14;1-8-3-5-9(6-4-8)14(2)7-10(11,12)13;1-14(6-9(10,11)12)8-4-2-7(13)3-5-8;1-3-9-6-4-8(2)5-7-9;7-5-3-1-2-4-6(5)10(8)9;1-2-4-5-3-1;1-2-3(4,5)6/h5-8,11,14-17,24,26H,4,9-10,12-13,18-19H2,1-3H3,(H,37,39,40);5-9H,4H2,1-3H3;8-9H,3-7H2,1-2H3;7-8H,2-6,13H2,1H3;8-9H,3-7H2,1-2H3;1-4H,(H,8,9);1-4H2;2H2,1H3/p-1
• InChIKey: APKZCUJRBOJNHQ-UHFFFAOYSA-M
• XLogP: 23.78
• TPSA: 208.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.04
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane?

The IUPAC name of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane (CID 167564624) is 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane.

What is the SMILES notation for 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane?

The canonical SMILES for 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane is C1CCOC1.CC1CCC(N(C)CC(F)(F)F)CC1.CCC(F)(F)F.CCC1CCC(C)CC1.CCc1cc(-c2ccc(C)nc2C)cc2cnc(F)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)CC(F)(F)F)CC3)nc12.CN(CC(F)(F)F)C1CCC(N)CC1.O=S([O-])c1ccccc1Cl.

What is the InChIKey of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane?

The InChIKey is APKZCUJRBOJNHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35ClF3N5O2S.C17H16FN3.C10H18F3N.C9H17F3N2.C9H18.C6H5ClO2S.C4H8O.C3H5F3/c1-4-21-15-22(27-14-11-25(38-20(27)2)18-44(42,43)29-8-6-5-7-28(29)33)16-23-17-37-31(40-30(21)23)39-24-9-12-26(13-10-24)41(3)19-32(34,35)36;1-4-12-7-13(15-6-5-10(2)20-11(15)3)8-14-9-19-17(18)21-16(12)14;1-8-3-5-9(6-4-8)14(2)7-10(11,12)13;1-14(6-9(10,11)12)8-4-2-7(13)3-5-8;1-3-9-6-4-8(2)5-7-9;7-5-3-1-2-4-6(5)10(8)9;1-2-4-5-3-1;1-2-3(4,5)6/h5-8,11,14-17,24,26H,4,9-10,12-13,18-19H2,1-3H3,(H,37,39,40);5-9H,4H2,1-3H3;8-9H,3-7H2,1-2H3;7-8H,2-6,13H2,1H3;8-9H,3-7H2,1-2H3;1-4H,(H,8,9);1-4H2;2H2,1H3/p-1.

What are the key properties of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane?

2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane has a molecular weight of 1819.04 g/mol, XLogP of 23.78, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;oxolane;1,1,1-trifluoropropane is sourced from PubChem (CID 167564624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).