methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate

C28H22ClN3O4S — CID 69105305

IUPACmethyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN3O4S/c1-36-27(33)19-31(37(34,35)24-15-12-21(29)13-16-24)23-14-17-26-25(18-23)30-28(20-8-4-2-5-9-20)32(26)22-10-6-3-7-11-22/h2-18H,19H2,1H3
InChIKeySMQUCTQDKBUQKV-UHFFFAOYSA-N
MW532.02 g/mol
LogP5.71
Rot. Bonds7

About methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate

methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate (PubChem CID 69105305) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate
PubChem CID69105305
Molecular FormulaC28H22ClN3O4S
Molecular Weight532.02 g/mol
Exact Mass531.10
IUPAC Namemethyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN3O4S/c1-36-27(33)19-31(37(34,35)24-15-12-21(29)13-16-24)23-14-17-26-25(18-23)30-28(20-8-4-2-5-9-20)32(26)22-10-6-3-7-11-22/h2-18H,19H2,1H3
InChIKeySMQUCTQDKBUQKV-UHFFFAOYSA-N
XLogP5.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323
methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10232740
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100533138
methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530643
methyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 1050006
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
methyl 2-(3,5-dichloro-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50892994
2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-N-phenylacetamide
CID 4882632
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-phenylacetamide
CID 1334368
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate (CID 69105305) is methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate is COC(=O)CN(c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate?
The InChIKey is SMQUCTQDKBUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c1-36-27(33)19-31(37(34,35)24-15-12-21(29)13-16-24)23-14-17-26-25(18-23)30-28(20-8-4-2-5-9-20)32(26)22-10-6-3-7-11-22/h2-18H,19H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate?
methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate has a molecular weight of 532.02 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate is sourced from PubChem (CID 69105305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).