2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate

C84H133Br5N16O37S10 — CID 159224455

IUPAC2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate
SMILESCN(C)CCCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN1CCCC(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCOS(C)(=O)=O)CCC1.CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)CCCN1CCOCC1.CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H30BrN3O7S2.C18H28BrN3O8S2.C16H27BrN4O7S2.C16H26BrN3O7S2.C15H22BrN3O8S2/c1-21-10-3-5-17(6-4-11-21)32(28,29)19-15-16(23(24)25)7-8-18(19)22(12-9-20)13-14-30-31(2,26)27;1-31(25,26)30-13-10-21(7-5-19)17-4-3-16(22(23)24)15-18(17)32(27,28)14-2-6-20-8-11-29-12-9-20;1-18(2)9-10-19(3)30(26,27)16-13-14(21(22)23)5-6-15(16)20(8-7-17)11-12-28-29(4,24)25;1-18(2)8-4-12-29(25,26)16-13-14(20(21)22)5-6-15(16)19(9-7-17)10-11-27-28(3,23)24;1-28(22,23)27-11-6-17(5-4-16)14-3-2-13(19(20)21)12-15(14)29(24,25)18-7-9-26-10-8-18/h7-8,15,17H,3-6,9-14H2,1-2H3;3-4,15H,2,5-14H2,1H3;5-6,13H,7-12H2,1-4H3;5-6,13H,4,7-12H2,1-3H3;2-3,12H,4-11H2,1H3
InChIKeyKSCNDMVZTFTXIP-UHFFFAOYSA-N
MW2679.25 g/mol
LogP6.93
Rot. Bonds59

About 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 159224455) has the molecular formula C84H133Br5N16O37S10 and a molecular weight of 2679.25 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate
PubChem CID159224455
Molecular FormulaC84H133Br5N16O37S10
Molecular Weight2679.25 g/mol
Exact Mass2672.21
IUPAC Name2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate
SMILESCN(C)CCCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN1CCCC(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCOS(C)(=O)=O)CCC1.CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)CCCN1CCOCC1.CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H30BrN3O7S2.C18H28BrN3O8S2.C16H27BrN4O7S2.C16H26BrN3O7S2.C15H22BrN3O8S2/c1-21-10-3-5-17(6-4-11-21)32(28,29)19-15-16(23(24)25)7-8-18(19)22(12-9-20)13-14-30-31(2,26)27;1-31(25,26)30-13-10-21(7-5-19)17-4-3-16(22(23)24)15-18(17)32(27,28)14-2-6-20-8-11-29-12-9-20;1-18(2)9-10-19(3)30(26,27)16-13-14(21(22)23)5-6-15(16)20(8-7-17)11-12-28-29(4,24)25;1-18(2)8-4-12-29(25,26)16-13-14(20(21)22)5-6-15(16)19(9-7-17)10-11-27-28(3,23)24;1-28(22,23)27-11-6-17(5-4-16)14-3-2-13(19(20)21)12-15(14)29(24,25)18-7-9-26-10-8-18/h7-8,15,17H,3-6,9-14H2,1-2H3;3-4,15H,2,5-14H2,1H3;5-6,13H,7-12H2,1-4H3;5-6,13H,4,7-12H2,1-3H3;2-3,12H,4-11H2,1H3
InChIKeyKSCNDMVZTFTXIP-UHFFFAOYSA-N
XLogP6.93
TPSA657.35 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds59
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002679.25
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate (CID 159224455) is 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate is CN(C)CCCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN1CCCC(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCOS(C)(=O)=O)CCC1.CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)CCCN1CCOCC1.CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is KSCNDMVZTFTXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O7S2.C18H28BrN3O8S2.C16H27BrN4O7S2.C16H26BrN3O7S2.C15H22BrN3O8S2/c1-21-10-3-5-17(6-4-11-21)32(28,29)19-15-16(23(24)25)7-8-18(19)22(12-9-20)13-14-30-31(2,26)27;1-31(25,26)30-13-10-21(7-5-19)17-4-3-16(22(23)24)15-18(17)32(27,28)14-2-6-20-8-11-29-12-9-20;1-18(2)9-10-19(3)30(26,27)16-13-14(21(22)23)5-6-15(16)20(8-7-17)11-12-28-29(4,24)25;1-18(2)8-4-12-29(25,26)16-13-14(20(21)22)5-6-15(16)19(9-7-17)10-11-27-28(3,23)24;1-28(22,23)27-11-6-17(5-4-16)14-3-2-13(19(20)21)12-15(14)29(24,25)18-7-9-26-10-8-18/h7-8,15,17H,3-6,9-14H2,1-2H3;3-4,15H,2,5-14H2,1H3;5-6,13H,7-12H2,1-4H3;5-6,13H,4,7-12H2,1-3H3;2-3,12H,4-11H2,1H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 2679.25 g/mol, XLogP of 6.93, 59 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 159224455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).