N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

C26H27N5O4S — CID 24816997

IUPACN-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)c1C
InChIInChI=1S/C26H27N5O4S/c1-17-4-3-5-24(18(17)2)30-12-14-31(15-13-30)25(32)19-6-8-20(9-7-19)29-36(34,35)21-10-11-22-23(16-21)28-26(33)27-22/h3-11,16,29H,12-15H2,1-2H3,(H2,27,28,33)
InChIKeyPKNOUYFGJZBGIQ-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.24
Rot. Bonds5

About N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 24816997) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID24816997
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)c1C
InChIInChI=1S/C26H27N5O4S/c1-17-4-3-5-24(18(17)2)30-12-14-31(15-13-30)25(32)19-6-8-20(9-7-19)29-36(34,35)21-10-11-22-23(16-21)28-26(33)27-22/h3-11,16,29H,12-15H2,1-2H3,(H2,27,28,33)
InChIKeyPKNOUYFGJZBGIQ-UHFFFAOYSA-N
XLogP3.24
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (CID 24816997) is N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)c1C.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is PKNOUYFGJZBGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-17-4-3-5-24(18(17)2)30-12-14-31(15-13-30)25(32)19-6-8-20(9-7-19)29-36(34,35)21-10-11-22-23(16-21)28-26(33)27-22/h3-11,16,29H,12-15H2,1-2H3,(H2,27,28,33).
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 505.60 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 24816997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).