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

C43H56Cl2N8O7S3 — CID 159809781

IUPAC3-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
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCCNCC3)c(N)c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc(N3CCCNCC3)ccc2N(C)S(=O)(=O)c2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C25H30N4O4S2.C18H24N4O3S.2ClH/c1-20-9-12-22(13-10-20)34(30,31)27-24-19-21(29-17-6-15-26-16-18-29)11-14-25(24)28(2)35(32,33)23-7-4-3-5-8-23;1-25-15-5-3-14(4-6-15)21-26(23,24)16-7-8-18(17(19)13-16)22-11-2-9-20-10-12-22;;/h3-5,7-14,19,26-27H,6,15-18H2,1-2H3;3-8,13,20-21H,2,9-12,19H2,1H3;2*1H
InChIKeyUVLYOEYRANJZQB-UHFFFAOYSA-N
MW964.08 g/mol
LogP6.14
Rot. Bonds12

About 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

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 (PubChem CID 159809781) has the molecular formula C43H56Cl2N8O7S3 and a molecular weight of 964.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159809781
Molecular FormulaC43H56Cl2N8O7S3
Molecular Weight964.08 g/mol
Exact Mass962.28
IUPAC Name3-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
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCCNCC3)c(N)c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc(N3CCCNCC3)ccc2N(C)S(=O)(=O)c2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C25H30N4O4S2.C18H24N4O3S.2ClH/c1-20-9-12-22(13-10-20)34(30,31)27-24-19-21(29-17-6-15-26-16-18-29)11-14-25(24)28(2)35(32,33)23-7-4-3-5-8-23;1-25-15-5-3-14(4-6-15)21-26(23,24)16-7-8-18(17(19)13-16)22-11-2-9-20-10-12-22;;/h3-5,7-14,19,26-27H,6,15-18H2,1-2H3;3-8,13,20-21H,2,9-12,19H2,1H3;2*1H
InChIKeyUVLYOEYRANJZQB-UHFFFAOYSA-N
XLogP6.14
TPSA195.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.08
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NS(=O)(=O)c2ccc(N3CCCNCC3)c(N)c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc(N3CCCNCC3)ccc2N(C)S(=O)(=O)c2ccccc2)cc1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is UVLYOEYRANJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2.C18H24N4O3S.2ClH/c1-20-9-12-22(13-10-20)34(30,31)27-24-19-21(29-17-6-15-26-16-18-29)11-14-25(24)28(2)35(32,33)23-7-4-3-5-8-23;1-25-15-5-3-14(4-6-15)21-26(23,24)16-7-8-18(17(19)13-16)22-11-2-9-20-10-12-22;;/h3-5,7-14,19,26-27H,6,15-18H2,1-2H3;3-8,13,20-21H,2,9-12,19H2,1H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 964.08 g/mol, XLogP of 6.14, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159809781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).