N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride

C29H34ClN5O4S2 — CID 10167912

IUPACN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3ccc(N4CCCNCC4)cc3NS(=O)(=O)c3ccccc3)cccc12.Cl
InChIInChI=1S/C29H33N5O4S2.ClH/c1-33(2)28-13-6-12-25-24(28)11-7-14-29(25)40(37,38)31-26-16-15-22(34-19-8-17-30-18-20-34)21-27(26)32-39(35,36)23-9-4-3-5-10-23;/h3-7,9-16,21,30-32H,8,17-20H2,1-2H3;1H
InChIKeyZPHHDOAAXLFOFN-UHFFFAOYSA-N
MW616.21 g/mol
LogP4.73
Rot. Bonds8

About N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride (PubChem CID 10167912) has the molecular formula C29H34ClN5O4S2 and a molecular weight of 616.21 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
PubChem CID10167912
Molecular FormulaC29H34ClN5O4S2
Molecular Weight616.21 g/mol
Exact Mass615.17
IUPAC NameN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3ccc(N4CCCNCC4)cc3NS(=O)(=O)c3ccccc3)cccc12.Cl
InChIInChI=1S/C29H33N5O4S2.ClH/c1-33(2)28-13-6-12-25-24(28)11-7-14-29(25)40(37,38)31-26-16-15-22(34-19-8-17-30-18-20-34)21-27(26)32-39(35,36)23-9-4-3-5-10-23;/h3-7,9-16,21,30-32H,8,17-20H2,1-2H3;1H
InChIKeyZPHHDOAAXLFOFN-UHFFFAOYSA-N
XLogP4.73
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.21
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22272444
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]naphthalene-2-sulfonamide;hydrochloride
CID 10231707
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2,3-difluorobenzenesulfonamide
CID 91141043
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-N,4-dimethylbenzenesulfonamide
CID 10143979
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]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride
CID 173224062
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
CID 22272453
N-[2-[benzenesulfonyl(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
CID 174449060
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
5-(dimethylamino)-N-(2-hydroxyphenyl)naphthalene-1-sulfonamide
CID 25048383

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride (CID 10167912) is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride is CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(N4CCCNCC4)cc3NS(=O)(=O)c3ccccc3)cccc12.Cl.
What is the InChIKey of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
The InChIKey is ZPHHDOAAXLFOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S2.ClH/c1-33(2)28-13-6-12-25-24(28)11-7-14-29(25)40(37,38)31-26-16-15-22(34-19-8-17-30-18-20-34)21-27(26)32-39(35,36)23-9-4-3-5-10-23;/h3-7,9-16,21,30-32H,8,17-20H2,1-2H3;1H.
What are the key properties of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride has a molecular weight of 616.21 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 10167912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).