4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

C15H21ClN2O2S — CID 27742915

IUPAC4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCC(C)NC(=O)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2S/c1-11(2)18-15(20)10-17-14(19)4-3-9-21-13-7-5-12(16)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyUCNMPVFWYAXMSR-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.85
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (PubChem CID 27742915) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
PubChem CID27742915
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCC(C)NC(=O)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2S/c1-11(2)18-15(20)10-17-14(19)4-3-9-21-13-7-5-12(16)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyUCNMPVFWYAXMSR-UHFFFAOYSA-N
XLogP2.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.85
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

4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
CID 96542840
4-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 103801328
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (CID 27742915) is 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is CC(C)NC(=O)CNC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The InChIKey is UCNMPVFWYAXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-11(2)18-15(20)10-17-14(19)4-3-9-21-13-7-5-12(16)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide has a molecular weight of 328.87 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is sourced from PubChem (CID 27742915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).