3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride

C18H25ClN4O2S — CID 10157618

IUPAC3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCNCC2)c(N)c1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-21(15-6-3-2-4-7-15)25(23,24)16-8-9-18(17(19)14-16)22-12-5-10-20-11-13-22;/h2-4,6-9,14,20H,5,10-13,19H2,1H3;1H
InChIKeyDEHKDJZMLDFXCM-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.32
Rot. Bonds4

About 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride

3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride (PubChem CID 10157618) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
PubChem CID10157618
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCNCC2)c(N)c1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-21(15-6-3-2-4-7-15)25(23,24)16-8-9-18(17(19)14-16)22-12-5-10-20-11-13-22;/h2-4,6-9,14,20H,5,10-13,19H2,1H3;1H
InChIKeyDEHKDJZMLDFXCM-UHFFFAOYSA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-phenyl-4-piperazin-1-ylbenzenesulfonamide
CID 22272481
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
CID 22272511
3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 10224673
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
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
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid
CID 159608956
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)
CID 22272534
3-amino-4-methoxy-N-methyl-N-phenylbenzenesulfonamide
CID 28542327
N-(4-chlorophenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide;hydrochloride
CID 10204374
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
N,2-dimethyl-1,3-dioxo-N-phenylisoindole-5-sulfonamide
CID 51702772
N-(4-methoxyphenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide;hydrochloride
CID 10225702

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride (CID 10157618) is 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride is CN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCNCC2)c(N)c1.Cl.
What is the InChIKey of 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride?
The InChIKey is DEHKDJZMLDFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c1-21(15-6-3-2-4-7-15)25(23,24)16-8-9-18(17(19)14-16)22-12-5-10-20-11-13-22;/h2-4,6-9,14,20H,5,10-13,19H2,1H3;1H.
What are the key properties of 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride?
3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 10157618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).