N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide

C25H33ClN3O3S+ — CID 7853076

IUPACN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide
SMILESO=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H32ClN3O3S/c26-22-11-13-24(14-12-22)33(31,32)29(23-9-5-2-6-10-23)20-25(30)28-17-15-27(16-18-28)19-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,23H,2,5-6,9-10,15-20H2/p+1
InChIKeyHIVFFHQEHJVQAG-UHFFFAOYSA-O
MW491.08 g/mol
LogP2.59
Rot. Bonds7

About N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide (PubChem CID 7853076) has the molecular formula C25H33ClN3O3S+ and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide
PubChem CID7853076
Molecular FormulaC25H33ClN3O3S+
Molecular Weight491.08 g/mol
Exact Mass490.19
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide
SMILESO=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H32ClN3O3S/c26-22-11-13-24(14-12-22)33(31,32)29(23-9-5-2-6-10-23)20-25(30)28-17-15-27(16-18-28)19-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,23H,2,5-6,9-10,15-20H2/p+1
InChIKeyHIVFFHQEHJVQAG-UHFFFAOYSA-O
XLogP2.59
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2228964
N-cycloheptyl-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788666
N-cycloheptyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide
CID 50788565
N-cyclopentyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058585
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2-methylphenyl)acetamide
CID 1002059
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
2-[benzenesulfonyl(cyclohexyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 28543278
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-bromo-N-cyclohexylbenzenesulfonamide
CID 42700904
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-cyclohexyl-4-methylbenzenesulfonamide
CID 42700905
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2-phenylsulfanylphenyl)acetamide
CID 21380434
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide (CID 7853076) is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide is O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide?
The InChIKey is HIVFFHQEHJVQAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32ClN3O3S/c26-22-11-13-24(14-12-22)33(31,32)29(23-9-5-2-6-10-23)20-25(30)28-17-15-27(16-18-28)19-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,23H,2,5-6,9-10,15-20H2/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide?
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide has a molecular weight of 491.08 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide is sourced from PubChem (CID 7853076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).