N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide

C14H23N3O2S — CID 103144757

IUPACN-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)N2CCCCCC2)c(C)cc1N
InChIInChI=1S/C14H23N3O2S/c1-11-10-14(12(2)9-13(11)15)16-20(18,19)17-7-5-3-4-6-8-17/h9-10,16H,3-8,15H2,1-2H3
InChIKeyLTYCCUXCKZLVMX-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.42
Rot. Bonds3

About N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide

N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide (PubChem CID 103144757) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
PubChem CID103144757
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)N2CCCCCC2)c(C)cc1N
InChIInChI=1S/C14H23N3O2S/c1-11-10-14(12(2)9-13(11)15)16-20(18,19)17-7-5-3-4-6-8-17/h9-10,16H,3-8,15H2,1-2H3
InChIKeyLTYCCUXCKZLVMX-UHFFFAOYSA-N
XLogP2.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)piperidine-1-sulfonamide
CID 107592686
N-(5-bromo-2-methylphenyl)piperidine-1-sulfonamide
CID 43806682
N-(3-amino-2,4-dimethylphenyl)piperidine-1-sulfonamide
CID 54880821
N-(2-methyl-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132651
N-(4-amino-2,5-dimethylphenyl)methanesulfonamide
CID 103144685
1-amino-2,5-dimethyl-4-(sulfamoylamino)benzene
CID 103144711
N-(2-amino-5-methoxyphenyl)piperidine-1-sulfonamide
CID 63258793
N-(4-amino-5-chloro-2-methylphenyl)-4-methylpiperidine-1-sulfonamide
CID 104667663
3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
CID 62105771
N-(3-amino-4-pyridinyl)piperidine-1-sulfonamide
CID 63063461
2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 167940996
N-(2-amino-4-methoxyphenyl)azepane-1-sulfonamide
CID 28783253

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide?
The IUPAC name of N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide (CID 103144757) is N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide?
The canonical SMILES for N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide is Cc1cc(NS(=O)(=O)N2CCCCCC2)c(C)cc1N.
What is the InChIKey of N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide?
The InChIKey is LTYCCUXCKZLVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11-10-14(12(2)9-13(11)15)16-20(18,19)17-7-5-3-4-6-8-17/h9-10,16H,3-8,15H2,1-2H3.
What are the key properties of N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide?
N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide has a molecular weight of 297.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide is sourced from PubChem (CID 103144757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).