2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid

C19H20ClNO3S — CID 119183491

IUPAC2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H20ClNO3S/c1-13(19(23)24)25-17-7-3-2-6-16(17)18(22)21-12-4-5-14-8-10-15(20)11-9-14/h2-3,6-11,13H,4-5,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyXRGDQIKOFOEWHK-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.27
Rot. Bonds8

About 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119183491) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119183491
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H20ClNO3S/c1-13(19(23)24)25-17-7-3-2-6-16(17)18(22)21-12-4-5-14-8-10-15(20)11-9-14/h2-3,6-11,13H,4-5,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyXRGDQIKOFOEWHK-UHFFFAOYSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119179433
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]propanamide
CID 99999476
N-[2-(4-chlorophenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 34666615
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183072
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 99999958

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119183491) is 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)NCCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is XRGDQIKOFOEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13(19(23)24)25-17-7-3-2-6-16(17)18(22)21-12-4-5-14-8-10-15(20)11-9-14/h2-3,6-11,13H,4-5,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 377.89 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119183491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).