N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide

C25H30N4O4S2 — CID 10143979

IUPACN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O4S2/c1-20-9-12-23(13-10-20)35(32,33)28(2)25-14-11-21(29-17-6-15-26-16-18-29)19-24(25)27-34(30,31)22-7-4-3-5-8-22/h3-5,7-14,19,26-27H,6,15-18H2,1-2H3
InChIKeyHQPMEDCYFFVQLT-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 10143979) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID10143979
Molecular FormulaC25H30N4O4S2
Molecular Weight514.67 g/mol
Exact Mass514.17
IUPAC NameN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O4S2/c1-20-9-12-23(13-10-20)35(32,33)28(2)25-14-11-21(29-17-6-15-26-16-18-29)19-24(25)27-34(30,31)22-7-4-3-5-8-22/h3-5,7-14,19,26-27H,6,15-18H2,1-2H3
InChIKeyHQPMEDCYFFVQLT-UHFFFAOYSA-N
XLogP3.42
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
CID 174449060
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-(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-[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-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22272444
4-methyl-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 110361741
N-[4-(1,4-diazepan-1-yl)-2-[ethyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzenesulfonamide;N-[4-(1,4-diazepan-1-yl)-2-[ethyl(methylsulfonyl)amino]phenyl]-4-methylbenzenesulfonamide;dihydrochloride
CID 173227539
N-(2-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide (CID 10143979) is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HQPMEDCYFFVQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-20-9-12-23(13-10-20)35(32,33)28(2)25-14-11-21(29-17-6-15-26-16-18-29)19-24(25)27-34(30,31)22-7-4-3-5-8-22/h3-5,7-14,19,26-27H,6,15-18H2,1-2H3.
What are the key properties of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide?
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 514.67 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 10143979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).