N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride

C22H24ClFN4O4S2 — CID 174449060

IUPACN-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1cc(N2CCNCC2)ccc1N(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23FN4O4S2.ClH/c23-27(33(30,31)20-9-5-2-6-10-20)22-12-11-18(26-15-13-24-14-16-26)17-21(22)25-32(28,29)19-7-3-1-4-8-19;/h1-12,17,24-25H,13-16H2;1H
InChIKeyMOOBLNSJKJBUOU-UHFFFAOYSA-N
MW527.04 g/mol
LogP3.40
Rot. Bonds7

About N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride

N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride (PubChem CID 174449060) has the molecular formula C22H24ClFN4O4S2 and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
PubChem CID174449060
Molecular FormulaC22H24ClFN4O4S2
Molecular Weight527.04 g/mol
Exact Mass526.09
IUPAC NameN-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1cc(N2CCNCC2)ccc1N(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23FN4O4S2.ClH/c23-27(33(30,31)20-9-5-2-6-10-20)22-12-11-18(26-15-13-24-14-16-26)17-21(22)25-32(28,29)19-7-3-1-4-8-19;/h1-12,17,24-25H,13-16H2;1H
InChIKeyMOOBLNSJKJBUOU-UHFFFAOYSA-N
XLogP3.40
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
CID 10143979
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22272444
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]naphthalene-2-sulfonamide;hydrochloride
CID 10231707
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2,3-difluorobenzenesulfonamide
CID 91141043
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
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]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 10166293
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
CID 22272453
3-amino-4-(1,4-diazepan-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide;N-[2-[benzenesulfonyl(methyl)amino]-5-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;dihydrochloride
CID 159809781
N-[2-(difluoromethoxy)phenyl]-3-piperazin-1-ylbenzenesulfonamide
CID 56654455
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride (CID 174449060) is N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(Nc1cc(N2CCNCC2)ccc1N(F)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride?
The InChIKey is MOOBLNSJKJBUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2.ClH/c23-27(33(30,31)20-9-5-2-6-10-20)22-12-11-18(26-15-13-24-14-16-26)17-21(22)25-32(28,29)19-7-3-1-4-8-19;/h1-12,17,24-25H,13-16H2;1H.
What are the key properties of N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride?
N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride has a molecular weight of 527.04 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 174449060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).