2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide

C29H25FN4O4S — CID 57398406

IUPAC2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1
InChIInChI=1S/C29H25FN4O4S/c1-18-2-12-23(13-3-18)39(37,38)34-22-10-4-19(5-11-22)16-17-31-29(36)24-14-15-25(35)27-26(24)32-28(33-27)20-6-8-21(30)9-7-20/h2-15,34-35H,16-17H2,1H3,(H,31,36)(H,32,33)
InChIKeyKTMJNXVUTAIOBB-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.16
Rot. Bonds8

About 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide

2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 57398406) has the molecular formula C29H25FN4O4S and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID57398406
Molecular FormulaC29H25FN4O4S
Molecular Weight544.61 g/mol
Exact Mass544.16
IUPAC Name2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1
InChIInChI=1S/C29H25FN4O4S/c1-18-2-12-23(13-3-18)39(37,38)34-22-10-4-19(5-11-22)16-17-31-29(36)24-14-15-25(35)27-26(24)32-28(33-27)20-6-8-21(30)9-7-20/h2-15,34-35H,16-17H2,1H3,(H,31,36)(H,32,33)
InChIKeyKTMJNXVUTAIOBB-UHFFFAOYSA-N
XLogP5.16
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide (CID 57398406) is 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is KTMJNXVUTAIOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4S/c1-18-2-12-23(13-3-18)39(37,38)34-22-10-4-19(5-11-22)16-17-31-29(36)24-14-15-25(35)27-26(24)32-28(33-27)20-6-8-21(30)9-7-20/h2-15,34-35H,16-17H2,1H3,(H,31,36)(H,32,33).
What are the key properties of 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-hydroxy-N-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57398406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).