3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

C12H17ClN2O2S — CID 114171675

IUPAC3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESNc1cc(Cl)cc(C(=O)NCCSCCCO)c1
InChIInChI=1S/C12H17ClN2O2S/c13-10-6-9(7-11(14)8-10)12(17)15-2-5-18-4-1-3-16/h6-8,16H,1-5,14H2,(H,15,17)
InChIKeyNPBUUVVTPNVJAB-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.77
Rot. Bonds7

About 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 114171675) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID114171675
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESNc1cc(Cl)cc(C(=O)NCCSCCCO)c1
InChIInChI=1S/C12H17ClN2O2S/c13-10-6-9(7-11(14)8-10)12(17)15-2-5-18-4-1-3-16/h6-8,16H,1-5,14H2,(H,15,17)
InChIKeyNPBUUVVTPNVJAB-UHFFFAOYSA-N
XLogP1.77
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107316243
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide
CID 104954990
3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326593
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850
3-amino-5-chloro-N-(5-methoxypentyl)benzamide
CID 114129389
3-amino-N-[2-(2-hydroxyethylsulfanyl)ethyl]benzamide
CID 139903951
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 113264624
2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 106308475
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 114171675) is 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is Nc1cc(Cl)cc(C(=O)NCCSCCCO)c1.
What is the InChIKey of 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is NPBUUVVTPNVJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c13-10-6-9(7-11(14)8-10)12(17)15-2-5-18-4-1-3-16/h6-8,16H,1-5,14H2,(H,15,17).
What are the key properties of 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 288.80 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 114171675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).