N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide

C12H15ClN2O2S — CID 62727753

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
SMILESCC(CCl)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C12H15ClN2O2S/c1-8(6-13)12(17)15-9-4-2-3-5-10(9)18-7-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyZBCUESDRGNCZDU-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.08
Rot. Bonds6

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide (PubChem CID 62727753) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
PubChem CID62727753
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
SMILESCC(CCl)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C12H15ClN2O2S/c1-8(6-13)12(17)15-9-4-2-3-5-10(9)18-7-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyZBCUESDRGNCZDU-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
CID 80543338
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
CID 65225017
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide
CID 78810376
(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(2,5-dichlorophenyl)propanamide
CID 9044544
3-chloro-N-[2-(1-hydroxyethyl)phenyl]-2-methylpropanamide
CID 62727616
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide
CID 107441649
2-[2-[(3-methylphenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997045
2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997047
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9043953
2-[2-(propylamino)phenyl]sulfanylacetamide
CID 43722615

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide (CID 62727753) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide is CC(CCl)C(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide?
The InChIKey is ZBCUESDRGNCZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-8(6-13)12(17)15-9-4-2-3-5-10(9)18-7-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide has a molecular weight of 286.78 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide is sourced from PubChem (CID 62727753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).