4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C13H18N2O2S — CID 3899892

IUPAC4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C13H18N2O2S/c1-11-6-8-12(9-7-11)18(16,17)15-13-5-3-2-4-10-14-13/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKeyROMZKHRNOQGZJK-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.25
Rot. Bonds2

About 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 3899892) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID3899892
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C13H18N2O2S/c1-11-6-8-12(9-7-11)18(16,17)15-13-5-3-2-4-10-14-13/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKeyROMZKHRNOQGZJK-UHFFFAOYSA-N
XLogP2.25
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-methoxybenzenesulfonamide
CID 125493248
CID 89209993
CID 89209993
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9426498
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 9343848
4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 2125108

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 3899892) is 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is ROMZKHRNOQGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-11-6-8-12(9-7-11)18(16,17)15-13-5-3-2-4-10-14-13/h6-9H,2-5,10H2,1H3,(H,14,15).
What are the key properties of 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 3899892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).