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

C26H33ClN4O5S2 — CID 22272453

IUPACN-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C26H32N4O5S2.ClH/c1-2-3-19-35-22-10-12-24(13-11-22)37(33,34)28-25-14-9-21(30-17-15-27-16-18-30)20-26(25)29-36(31,32)23-7-5-4-6-8-23;/h4-14,20,27-29H,2-3,15-19H2,1H3;1H
InChIKeyNZBFIBIZNVRWEI-UHFFFAOYSA-N
MW581.16 g/mol
LogP4.30
Rot. Bonds11

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

N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride (PubChem CID 22272453) has the molecular formula C26H33ClN4O5S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
PubChem CID22272453
Molecular FormulaC26H33ClN4O5S2
Molecular Weight581.16 g/mol
Exact Mass580.16
IUPAC NameN-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C26H32N4O5S2.ClH/c1-2-3-19-35-22-10-12-24(13-11-22)37(33,34)28-25-14-9-21(30-17-15-27-16-18-30)20-26(25)29-36(31,32)23-7-5-4-6-8-23;/h4-14,20,27-29H,2-3,15-19H2,1H3;1H
InChIKeyNZBFIBIZNVRWEI-UHFFFAOYSA-N
XLogP4.30
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.16
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
CID 10231707
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22272444
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2,3-difluorobenzenesulfonamide
CID 91141043
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(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]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 10166293
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
CID 10167912
N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
CID 174449060
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
CID 10143979
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
CID 63190697

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride (CID 22272453) is N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride is CCCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride?
The InChIKey is NZBFIBIZNVRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2.ClH/c1-2-3-19-35-22-10-12-24(13-11-22)37(33,34)28-25-14-9-21(30-17-15-27-16-18-30)20-26(25)29-36(31,32)23-7-5-4-6-8-23;/h4-14,20,27-29H,2-3,15-19H2,1H3;1H.
What are the key properties of N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride?
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride has a molecular weight of 581.16 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 22272453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).