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

C43H64Cl2N8O10S4 — CID 173227539

IUPACN-[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
SMILESCCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccc(C)cc1)S(C)(=O)=O.CCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccc(OC)c(OC)c1)S(C)(=O)=O.Cl.Cl
InChIInChI=1S/C22H32N4O6S2.C21H30N4O4S2.2ClH/c1-5-26(33(4,27)28)20-15-17(25-13-6-11-23-12-14-25)7-9-19(20)24-34(29,30)18-8-10-21(31-2)22(16-18)32-3;1-4-25(30(3,26)27)21-16-18(24-14-5-12-22-13-15-24)8-11-20(21)23-31(28,29)19-9-6-17(2)7-10-19;;/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3;6-11,16,22-23H,4-5,12-15H2,1-3H3;2*1H
InChIKeyXYTKAYWQVNSYOF-UHFFFAOYSA-N
MW1052.20 g/mol
LogP5.32
Rot. Bonds16

About 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

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 (PubChem CID 173227539) has the molecular formula C43H64Cl2N8O10S4 and a molecular weight of 1052.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID173227539
Molecular FormulaC43H64Cl2N8O10S4
Molecular Weight1052.20 g/mol
Exact Mass1050.30
IUPAC NameN-[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
SMILESCCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccc(C)cc1)S(C)(=O)=O.CCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccc(OC)c(OC)c1)S(C)(=O)=O.Cl.Cl
InChIInChI=1S/C22H32N4O6S2.C21H30N4O4S2.2ClH/c1-5-26(33(4,27)28)20-15-17(25-13-6-11-23-12-14-25)7-9-19(20)24-34(29,30)18-8-10-21(31-2)22(16-18)32-3;1-4-25(30(3,26)27)21-16-18(24-14-5-12-22-13-15-24)8-11-20(21)23-31(28,29)19-9-6-17(2)7-10-19;;/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3;6-11,16,22-23H,4-5,12-15H2,1-3H3;2*1H
InChIKeyXYTKAYWQVNSYOF-UHFFFAOYSA-N
XLogP5.32
TPSA216.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.20
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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]-N,4-dimethylbenzenesulfonamide
CID 10143979
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
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-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
CID 10231707
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
CID 22272453
4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide
CID 43453924
4-fluoro-N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359709
N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359707
4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
CID 26966142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccc(C)cc1)S(C)(=O)=O.CCN(c1cc(N2CCCNCC2)ccc1NS(=O)(=O)c1ccc(OC)c(OC)c1)S(C)(=O)=O.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is XYTKAYWQVNSYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S2.C21H30N4O4S2.2ClH/c1-5-26(33(4,27)28)20-15-17(25-13-6-11-23-12-14-25)7-9-19(20)24-34(29,30)18-8-10-21(31-2)22(16-18)32-3;1-4-25(30(3,26)27)21-16-18(24-14-5-12-22-13-15-24)8-11-20(21)23-31(28,29)19-9-6-17(2)7-10-19;;/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3;6-11,16,22-23H,4-5,12-15H2,1-3H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1052.20 g/mol, XLogP of 5.32, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173227539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).