2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide

C12H18N4O3S — CID 80646515

IUPAC2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCNC(=O)CC2)cc1N
InChIInChI=1S/C12H18N4O3S/c1-14-20(18,19)11-3-2-9(8-10(11)13)16-6-4-12(17)15-5-7-16/h2-3,8,14H,4-7,13H2,1H3,(H,15,17)
InChIKeyQLSNIAYQBXGMQQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.50
Rot. Bonds3

About 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide

2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide (PubChem CID 80646515) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
PubChem CID80646515
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCNC(=O)CC2)cc1N
InChIInChI=1S/C12H18N4O3S/c1-14-20(18,19)11-3-2-9(8-10(11)13)16-6-4-12(17)15-5-7-16/h2-3,8,14H,4-7,13H2,1H3,(H,15,17)
InChIKeyQLSNIAYQBXGMQQ-UHFFFAOYSA-N
XLogP-0.50
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.50
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

2-amino-N-methyl-4-(3-oxopiperazin-1-yl)benzenesulfonamide
CID 80646358
2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 80646144
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
2-amino-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenesulfonamide
CID 80641354
2-amino-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 103355271
2-amino-4-(3,3-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 80645810
2-methylsulfonyl-5-piperazin-1-ylaniline
CID 86607660
4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
CID 82902271
1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one
CID 63675370
2-amino-4-piperazin-1-ylbenzenesulfonamide
CID 79466445
2-amino-4-(2,2-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 80645527
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide (CID 80646515) is 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCNC(=O)CC2)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
The InChIKey is QLSNIAYQBXGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-14-20(18,19)11-3-2-9(8-10(11)13)16-6-4-12(17)15-5-7-16/h2-3,8,14H,4-7,13H2,1H3,(H,15,17).
What are the key properties of 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide has a molecular weight of 298.37 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide is sourced from PubChem (CID 80646515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).