4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide

C12H13ClN2OS — CID 106425242

IUPAC4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-2-6-17-7-5-15-12(16)9-3-4-11(14)10(13)8-9/h1,3-4,8H,5-7,14H2,(H,15,16)
InChIKeyGGOVDWZSGCHMAR-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.02
Rot. Bonds5

About 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide

4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide (PubChem CID 106425242) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
PubChem CID106425242
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-2-6-17-7-5-15-12(16)9-3-4-11(14)10(13)8-9/h1,3-4,8H,5-7,14H2,(H,15,16)
InChIKeyGGOVDWZSGCHMAR-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
4-amino-N-butyl-3-chlorobenzamide
CID 59763688
5-amino-N-(2-prop-2-ynylsulfanylethyl)pyridine-2-carboxamide
CID 106425176
2-oxo-N-(2-prop-2-ynylsulfanylethyl)-1,3-dihydroindole-6-carboxamide
CID 102737406
4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide
CID 114182714
4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide (CID 106425242) is 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide is C#CCSCCNC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The InChIKey is GGOVDWZSGCHMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-2-6-17-7-5-15-12(16)9-3-4-11(14)10(13)8-9/h1,3-4,8H,5-7,14H2,(H,15,16).
What are the key properties of 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide has a molecular weight of 268.77 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide is sourced from PubChem (CID 106425242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).