N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride

C23H27ClN4O4S2 — CID 22272444

IUPACN-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCNCC2)cc1NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C23H26N4O4S2.ClH/c1-18-7-5-6-10-23(18)33(30,31)25-21-12-11-19(27-15-13-24-14-16-27)17-22(21)26-32(28,29)20-8-3-2-4-9-20;/h2-12,17,24-26H,13-16H2,1H3;1H
InChIKeyBKHQTYABBPJNKY-UHFFFAOYSA-N
MW523.08 g/mol
LogP3.43
Rot. Bonds7

About N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride

N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 22272444) has the molecular formula C23H27ClN4O4S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
PubChem CID22272444
Molecular FormulaC23H27ClN4O4S2
Molecular Weight523.08 g/mol
Exact Mass522.12
IUPAC NameN-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCNCC2)cc1NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C23H26N4O4S2.ClH/c1-18-7-5-6-10-23(18)33(30,31)25-21-12-11-19(27-15-13-24-14-16-27)17-22(21)26-32(28,29)20-8-3-2-4-9-20;/h2-12,17,24-26H,13-16H2,1H3;1H
InChIKeyBKHQTYABBPJNKY-UHFFFAOYSA-N
XLogP3.43
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 10166293
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2,3-difluorobenzenesulfonamide
CID 91141043
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
CID 10167912
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
CID 10231707
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
CID 22272453
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride
CID 173224062
N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
CID 174449060
N-(2-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204
N-[2-[benzenesulfonyl(ethyl)amino]-4-(1,4-diazepan-1-yl)phenyl]benzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(methanesulfonamido)phenyl]benzenesulfonamide;dihydrochloride
CID 157177519
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
CID 10143979
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
N-(2-methyl-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362516

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride (CID 22272444) is N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride is Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCNCC2)cc1NS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is BKHQTYABBPJNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2.ClH/c1-18-7-5-6-10-23(18)33(30,31)25-21-12-11-19(27-15-13-24-14-16-27)17-22(21)26-32(28,29)20-8-3-2-4-9-20;/h2-12,17,24-26H,13-16H2,1H3;1H.
What are the key properties of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride?
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 523.08 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 22272444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).