N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide

C29H37N5O3S — CID 46182106

IUPACN-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)N3CCNCC3CC3CCCCC3)c2)c1
InChIInChI=1S/C29H37N5O3S/c1-32-21-28(31-22-32)38(36,37)34(20-24-11-6-3-7-12-24)26-14-8-13-25(18-26)29(35)33-16-15-30-19-27(33)17-23-9-4-2-5-10-23/h3,6-8,11-14,18,21-23,27,30H,2,4-5,9-10,15-17,19-20H2,1H3
InChIKeyHWRHYWLHFIPRHQ-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.20
Rot. Bonds8

About N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide

N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 46182106) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID46182106
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC NameN-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)N3CCNCC3CC3CCCCC3)c2)c1
InChIInChI=1S/C29H37N5O3S/c1-32-21-28(31-22-32)38(36,37)34(20-24-11-6-3-7-12-24)26-14-8-13-25(18-26)29(35)33-16-15-30-19-27(33)17-23-9-4-2-5-10-23/h3,6-8,11-14,18,21-23,27,30H,2,4-5,9-10,15-17,19-20H2,1H3
InChIKeyHWRHYWLHFIPRHQ-UHFFFAOYSA-N
XLogP4.20
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 46181765
3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
CID 66648351
tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
CID 68618788
N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 87354222
5-[benzenesulfonyl(benzyl)amino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(4-fluorophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 87089724
1-methyl-N-(piperidin-3-ylmethyl)-N-propan-2-ylimidazole-4-sulfonamide
CID 106630977
tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate
CID 91554723
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55530086
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
[3-[2-(4-ethylphenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 120740222
N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166348006
(3-methylphenyl)-[2-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246035

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 46182106) is N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)N3CCNCC3CC3CCCCC3)c2)c1.
What is the InChIKey of N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HWRHYWLHFIPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-32-21-28(31-22-32)38(36,37)34(20-24-11-6-3-7-12-24)26-14-8-13-25(18-26)29(35)33-16-15-30-19-27(33)17-23-9-4-2-5-10-23/h3,6-8,11-14,18,21-23,27,30H,2,4-5,9-10,15-17,19-20H2,1H3.
What are the key properties of N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 535.71 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[2-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 46182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).