5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide

C15H25N3O2S — CID 61242109

IUPAC5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NCCN1CCCCCC1
InChIInChI=1S/C15H25N3O2S/c1-13-6-7-14(16)12-15(13)21(19,20)17-8-11-18-9-4-2-3-5-10-18/h6-7,12,17H,2-5,8-11,16H2,1H3
InChIKeyKVUSSKLNDRVVKV-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.73
Rot. Bonds5

About 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide

5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 61242109) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID61242109
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NCCN1CCCCCC1
InChIInChI=1S/C15H25N3O2S/c1-13-6-7-14(16)12-15(13)21(19,20)17-8-11-18-9-4-2-3-5-10-18/h6-7,12,17H,2-5,8-11,16H2,1H3
InChIKeyKVUSSKLNDRVVKV-UHFFFAOYSA-N
XLogP1.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60661463
4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62636597
5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65207152
3-amino-2,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79889833
5-amino-2-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54936764
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774
5-(aminomethyl)-2-methyl-N-(2-piperidin-1-ylethyl)furan-3-sulfonamide
CID 106049664
2-amino-6-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55097806
3-amino-2,5,6-trimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106504797
4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 106996929
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415007
5-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327381

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide (CID 61242109) is 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide is Cc1ccc(N)cc1S(=O)(=O)NCCN1CCCCCC1.
What is the InChIKey of 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is KVUSSKLNDRVVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-13-6-7-14(16)12-15(13)21(19,20)17-8-11-18-9-4-2-3-5-10-18/h6-7,12,17H,2-5,8-11,16H2,1H3.
What are the key properties of 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide?
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 61242109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).