3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride

C18H24Cl2N4O2S — CID 10224673

IUPAC3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(N2CCCNCC2)c(N)c1.Cl
InChIInChI=1S/C18H23ClN4O2S.ClH/c1-13-15(19)4-2-5-17(13)22-26(24,25)14-6-7-18(16(20)12-14)23-10-3-8-21-9-11-23;/h2,4-7,12,21-22H,3,8-11,20H2,1H3;1H
InChIKeyTYYGPFSIOARHKV-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.25
Rot. Bonds4

About 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride

3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride (PubChem CID 10224673) has the molecular formula C18H24Cl2N4O2S and a molecular weight of 431.39 g/mol. Its IUPAC name is 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
PubChem CID10224673
Molecular FormulaC18H24Cl2N4O2S
Molecular Weight431.39 g/mol
Exact Mass430.10
IUPAC Name3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(N2CCCNCC2)c(N)c1.Cl
InChIInChI=1S/C18H23ClN4O2S.ClH/c1-13-15(19)4-2-5-17(13)22-26(24,25)14-6-7-18(16(20)12-14)23-10-3-8-21-9-11-23;/h2,4-7,12,21-22H,3,8-11,20H2,1H3;1H
InChIKeyTYYGPFSIOARHKV-UHFFFAOYSA-N
XLogP3.25
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
3-amino-N-phenyl-4-piperazin-1-ylbenzenesulfonamide
CID 22272481
N-(3-chloro-2-methylphenyl)piperazine-1-sulfonamide
CID 28775732
3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 10157618
3-amino-N-(3-chloro-2-methylphenyl)benzenesulfonamide
CID 18070649
N-(3-chloro-2-methylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518919
3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
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-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 711089
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
CID 22272511
N-(3-chloro-2-methylphenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 1256135
4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519383

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride (CID 10224673) is 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(N2CCCNCC2)c(N)c1.Cl.
What is the InChIKey of 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
The InChIKey is TYYGPFSIOARHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S.ClH/c1-13-15(19)4-2-5-17(13)22-26(24,25)14-6-7-18(16(20)12-14)23-10-3-8-21-9-11-23;/h2,4-7,12,21-22H,3,8-11,20H2,1H3;1H.
What are the key properties of 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride has a molecular weight of 431.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 10224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).