2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide

C11H11ClN2OS — CID 79527889

IUPAC2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cc(Cl)ccc1N
InChIInChI=1S/C11H11ClN2OS/c1-2-5-14-11(15)7-16-10-6-8(12)3-4-9(10)13/h1,3-4,6H,5,7,13H2,(H,14,15)
InChIKeyBOHCUSVKNMZLTH-UHFFFAOYSA-N
MW254.74 g/mol
LogP1.76
Rot. Bonds4

About 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide

2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide (PubChem CID 79527889) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
PubChem CID79527889
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cc(Cl)ccc1N
InChIInChI=1S/C11H11ClN2OS/c1-2-5-14-11(15)7-16-10-6-8(12)3-4-9(10)13/h1,3-4,6H,5,7,13H2,(H,14,15)
InChIKeyBOHCUSVKNMZLTH-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777
2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79147339
4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 79528297
2-(2-amino-5-chlorophenyl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 79527977
2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79528098
2-[[2-(2-amino-5-chlorophenyl)sulfanylacetyl]-methylamino]-N-propylacetamide
CID 79525436
2-(2-amino-5-methylphenyl)sulfanyl-N-ethylacetamide
CID 79142549
2-(2-amino-4-chlorophenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43250933
4-chloro-2-(2-methylidenebutylsulfanyl)aniline
CID 79528139

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide (CID 79527889) is 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is BOHCUSVKNMZLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-2-5-14-11(15)7-16-10-6-8(12)3-4-9(10)13/h1,3-4,6H,5,7,13H2,(H,14,15).
What are the key properties of 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide?
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 254.74 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 79527889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).