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

C43H56Cl2N8O8S4 — CID 157177519

IUPACN-[2-[benzenesulfonyl(ethyl)amino]-4-(1,4-diazepan-1-yl)phenyl]benzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(methanesulfonamido)phenyl]benzenesulfonamide;dihydrochloride
SMILESCCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.CS(=O)(=O)Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C25H30N4O4S2.C18H24N4O4S2.2ClH/c1-2-29(35(32,33)23-12-7-4-8-13-23)25-20-21(28-18-9-16-26-17-19-28)14-15-24(25)27-34(30,31)22-10-5-3-6-11-22;1-27(23,24)20-17-9-8-15(22-12-5-10-19-11-13-22)14-18(17)21-28(25,26)16-6-3-2-4-7-16;;/h3-8,10-15,20,26-27H,2,9,16-19H2,1H3;2-4,6-9,14,19-21H,5,10-13H2,1H3;2*1H
InChIKeyHOFATIKKOXDHIC-UHFFFAOYSA-N
MW1012.14 g/mol
LogP6.00
Rot. Bonds14

About 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

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 (PubChem CID 157177519) has the molecular formula C43H56Cl2N8O8S4 and a molecular weight of 1012.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[benzenesulfonyl(ethyl)amino]-4-(1,4-diazepan-1-yl)phenyl]benzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(methanesulfonamido)phenyl]benzenesulfonamide;dihydrochloride
PubChem CID157177519
Molecular FormulaC43H56Cl2N8O8S4
Molecular Weight1012.14 g/mol
Exact Mass1010.25
IUPAC NameN-[2-[benzenesulfonyl(ethyl)amino]-4-(1,4-diazepan-1-yl)phenyl]benzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(methanesulfonamido)phenyl]benzenesulfonamide;dihydrochloride
SMILESCCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.CS(=O)(=O)Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C25H30N4O4S2.C18H24N4O4S2.2ClH/c1-2-29(35(32,33)23-12-7-4-8-13-23)25-20-21(28-18-9-16-26-17-19-28)14-15-24(25)27-34(30,31)22-10-5-3-6-11-22;1-27(23,24)20-17-9-8-15(22-12-5-10-19-11-13-22)14-18(17)21-28(25,26)16-6-3-2-4-7-16;;/h3-8,10-15,20,26-27H,2,9,16-19H2,1H3;2-4,6-9,14,19-21H,5,10-13H2,1H3;2*1H
InChIKeyHOFATIKKOXDHIC-UHFFFAOYSA-N
XLogP6.00
TPSA206.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.14
LogP ≤ 56.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
CID 10231707
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-(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-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22272444
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
CID 22272453
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]-2,3-difluorobenzenesulfonamide
CID 91141043
N-(2-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.CS(=O)(=O)Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is HOFATIKKOXDHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2.C18H24N4O4S2.2ClH/c1-2-29(35(32,33)23-12-7-4-8-13-23)25-20-21(28-18-9-16-26-17-19-28)14-15-24(25)27-34(30,31)22-10-5-3-6-11-22;1-27(23,24)20-17-9-8-15(22-12-5-10-19-11-13-22)14-18(17)21-28(25,26)16-6-3-2-4-7-16;;/h3-8,10-15,20,26-27H,2,9,16-19H2,1H3;2-4,6-9,14,19-21H,5,10-13H2,1H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1012.14 g/mol, XLogP of 6.00, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157177519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).