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

C27H29ClN4O4S2 — CID 10231707

IUPACN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H28N4O4S2.ClH/c32-36(33,24-9-2-1-3-10-24)30-27-20-23(31-17-6-15-28-16-18-31)12-14-26(27)29-37(34,35)25-13-11-21-7-4-5-8-22(21)19-25;/h1-5,7-14,19-20,28-30H,6,15-18H2;1H
InChIKeyHIWYWMDAICBRTA-UHFFFAOYSA-N
MW573.14 g/mol
LogP4.66
Rot. Bonds7

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

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride (PubChem CID 10231707) has the molecular formula C27H29ClN4O4S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
PubChem CID10231707
Molecular FormulaC27H29ClN4O4S2
Molecular Weight573.14 g/mol
Exact Mass572.13
IUPAC NameN-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H28N4O4S2.ClH/c32-36(33,24-9-2-1-3-10-24)30-27-20-23(31-17-6-15-28-16-18-31)12-14-26(27)29-37(34,35)25-13-11-21-7-4-5-8-22(21)19-25;/h1-5,7-14,19-20,28-30H,6,15-18H2;1H
InChIKeyHIWYWMDAICBRTA-UHFFFAOYSA-N
XLogP4.66
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.14
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
CID 10167912
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-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(fluoro)amino]-5-piperazin-1-ylphenyl]benzenesulfonamide;hydrochloride
CID 174449060
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
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-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride (CID 10231707) is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride is Cl.O=S(=O)(Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride?
The InChIKey is HIWYWMDAICBRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2.ClH/c32-36(33,24-9-2-1-3-10-24)30-27-20-23(31-17-6-15-28-16-18-31)12-14-26(27)29-37(34,35)25-13-11-21-7-4-5-8-22(21)19-25;/h1-5,7-14,19-20,28-30H,6,15-18H2;1H.
What are the key properties of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride?
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride has a molecular weight of 573.14 g/mol, XLogP of 4.66, 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-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 10231707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).