2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide

C15H21ClN2O2S2 — CID 14390773

IUPAC2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(=O)C(CS)Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C15H21ClN2O2S2/c1-22-7-6-13(14(17)19)18-15(20)11(9-21)8-10-2-4-12(16)5-3-10/h2-5,11,13,21H,6-9H2,1H3,(H2,17,19)(H,18,20)
InChIKeyMCLMRBDSBWKNHV-UHFFFAOYSA-N
MW360.93 g/mol
LogP2.15
Rot. Bonds9

About 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide

2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide (PubChem CID 14390773) has the molecular formula C15H21ClN2O2S2 and a molecular weight of 360.93 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide
PubChem CID14390773
Molecular FormulaC15H21ClN2O2S2
Molecular Weight360.93 g/mol
Exact Mass360.07
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(=O)C(CS)Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C15H21ClN2O2S2/c1-22-7-6-13(14(17)19)18-15(20)11(9-21)8-10-2-4-12(16)5-3-10/h2-5,11,13,21H,6-9H2,1H3,(H2,17,19)(H,18,20)
InChIKeyMCLMRBDSBWKNHV-UHFFFAOYSA-N
XLogP2.15
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide (CID 14390773) is 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide is CSCCC(NC(=O)C(CS)Cc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide?
The InChIKey is MCLMRBDSBWKNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S2/c1-22-7-6-13(14(17)19)18-15(20)11(9-21)8-10-2-4-12(16)5-3-10/h2-5,11,13,21H,6-9H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide?
2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide has a molecular weight of 360.93 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 14390773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).