2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide

C14H24N2O3S2 — CID 107197591

IUPAC2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C14H24N2O3S2/c1-16(9-5-2-6-10-17)21(18,19)12-11-20-14-8-4-3-7-13(14)15/h3-4,7-8,17H,2,5-6,9-12,15H2,1H3
InChIKeyOQRKFWJOYDOUSG-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.79
Rot. Bonds10

About 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide (PubChem CID 107197591) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide
PubChem CID107197591
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C14H24N2O3S2/c1-16(9-5-2-6-10-17)21(18,19)12-11-20-14-8-4-3-7-13(14)15/h3-4,7-8,17H,2,5-6,9-12,15H2,1H3
InChIKeyOQRKFWJOYDOUSG-UHFFFAOYSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide
CID 112656551
N-(5-hydroxypentyl)-N-methyl-1-phenylmethanesulfonamide
CID 103924551
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
4-(1-aminoethyl)-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107200603
1-bromo-N-(5-hydroxypentyl)-N-methylmethanesulfonamide
CID 107203162
2-(2-aminophenyl)sulfanyl-N-(2-methylprop-2-enyl)ethanesulfonamide
CID 114615068
4-amino-3-(3-hydroxypropylsulfanyl)-N,N-dimethylbenzenesulfonamide
CID 82900541
2-(2-aminophenyl)sulfanyl-N-(3-hydroxybutyl)ethanesulfonamide
CID 64927625
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
1-(2-aminophenyl)-N-methyl-N-pentylmethanesulfonamide
CID 62020148
2-amino-N-(5-hydroxypentyl)-N-methylpyridine-3-sulfonamide
CID 107197602
2-amino-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197608

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide (CID 107197591) is 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide is CN(CCCCCO)S(=O)(=O)CCSc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide?
The InChIKey is OQRKFWJOYDOUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-16(9-5-2-6-10-17)21(18,19)12-11-20-14-8-4-3-7-13(14)15/h3-4,7-8,17H,2,5-6,9-12,15H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide has a molecular weight of 332.49 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylethanesulfonamide is sourced from PubChem (CID 107197591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).