N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide

C27H38N4O3S — CID 46333635

IUPACN-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C27H38N4O3S/c1-3-20(2)29-27(32)23-11-14-26(31-17-15-28-16-18-31)25(19-23)30-35(33,34)24-12-9-22(10-13-24)21-7-5-4-6-8-21/h9-14,19-21,28,30H,3-8,15-18H2,1-2H3,(H,29,32)
InChIKeyHJBUPWDNQYJJGK-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.47
Rot. Bonds8

About N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide

N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (PubChem CID 46333635) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
PubChem CID46333635
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C27H38N4O3S/c1-3-20(2)29-27(32)23-11-14-26(31-17-15-28-16-18-31)25(19-23)30-35(33,34)24-12-9-22(10-13-24)21-7-5-4-6-8-21/h9-14,19-21,28,30H,3-8,15-18H2,1-2H3,(H,29,32)
InChIKeyHJBUPWDNQYJJGK-UHFFFAOYSA-N
XLogP4.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333723
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872291
N-butan-2-yl-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 5164711
N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872300
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
N-cyclopentyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333755
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (CID 46333635) is N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is CCC(C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The InChIKey is HJBUPWDNQYJJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-3-20(2)29-27(32)23-11-14-26(31-17-15-28-16-18-31)25(19-23)30-35(33,34)24-12-9-22(10-13-24)21-7-5-4-6-8-21/h9-14,19-21,28,30H,3-8,15-18H2,1-2H3,(H,29,32).
What are the key properties of N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide has a molecular weight of 498.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 46333635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).