2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid

C25H25ClN4O6S2 — CID 67099465

IUPAC2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(S(N)(=O)=O)c(Cl)cc2n1-c1ccc(CCN(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25ClN4O6S2/c1-3-24-28-21-15-23(37(27,33)34)20(26)14-22(21)30(24)18-8-6-17(7-9-18)12-13-29(25(31)32)38(35,36)19-10-4-16(2)5-11-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,31,32)(H2,27,33,34)
InChIKeyJMVLEVMCFTWNPZ-UHFFFAOYSA-N
MW577.08 g/mol
LogP4.11
Rot. Bonds8

About 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid

2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid (PubChem CID 67099465) has the molecular formula C25H25ClN4O6S2 and a molecular weight of 577.08 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Name2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
PubChem CID67099465
Molecular FormulaC25H25ClN4O6S2
Molecular Weight577.08 g/mol
Exact Mass576.09
IUPAC Name2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(S(N)(=O)=O)c(Cl)cc2n1-c1ccc(CCN(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25ClN4O6S2/c1-3-24-28-21-15-23(37(27,33)34)20(26)14-22(21)30(24)18-8-6-17(7-9-18)12-13-29(25(31)32)38(35,36)19-10-4-16(2)5-11-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,31,32)(H2,27,33,34)
InChIKeyJMVLEVMCFTWNPZ-UHFFFAOYSA-N
XLogP4.11
TPSA152.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 67098967
N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 154562912
[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid
CID 67099261
2-[3-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl-(2-chlorophenyl)sulfonylcarbamic acid
CID 68854531
N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 152754181
N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate
CID 152750662
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate
CID 87926671
sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
CID 172811648
2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 90764865
N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 86613469
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
CID 159363356

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The IUPAC name of 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid (CID 67099465) is 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid.
What is the SMILES notation for 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The canonical SMILES for 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid is CCc1nc2cc(S(N)(=O)=O)c(Cl)cc2n1-c1ccc(CCN(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The InChIKey is JMVLEVMCFTWNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O6S2/c1-3-24-28-21-15-23(37(27,33)34)20(26)14-22(21)30(24)18-8-6-17(7-9-18)12-13-29(25(31)32)38(35,36)19-10-4-16(2)5-11-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,31,32)(H2,27,33,34).
What are the key properties of 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid has a molecular weight of 577.08 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid is sourced from PubChem (CID 67099465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).