4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide

C25H31N3O4S — CID 55828071

IUPAC4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C25H31N3O4S/c29-24(27-14-16-28(17-15-27)25(30)26-22-10-3-1-4-11-22)21-9-7-8-20(18-21)19-33(31,32)23-12-5-2-6-13-23/h2,5-9,12-13,18,22H,1,3-4,10-11,14-17,19H2,(H,26,30)
InChIKeyQKPSKUXMRLYANO-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.46
Rot. Bonds5

About 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide

4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 55828071) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID55828071
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C25H31N3O4S/c29-24(27-14-16-28(17-15-27)25(30)26-22-10-3-1-4-11-22)21-9-7-8-20(18-21)19-33(31,32)23-12-5-2-6-13-23/h2,5-9,12-13,18,22H,1,3-4,10-11,14-17,19H2,(H,26,30)
InChIKeyQKPSKUXMRLYANO-UHFFFAOYSA-N
XLogP3.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
4-(3-acetamidobenzoyl)-N-cyclopentylpiperazine-1-carboxamide
CID 110812202
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55770937
[1-[3-(benzenesulfonylmethyl)benzoyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 166197260

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide (CID 55828071) is 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(NC1CCCCC1)N1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CC1.
What is the InChIKey of 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is QKPSKUXMRLYANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c29-24(27-14-16-28(17-15-27)25(30)26-22-10-3-1-4-11-22)21-9-7-8-20(18-21)19-33(31,32)23-12-5-2-6-13-23/h2,5-9,12-13,18,22H,1,3-4,10-11,14-17,19H2,(H,26,30).
What are the key properties of 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 55828071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).