3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

C17H15ClN2O3S — CID 51153528

IUPAC3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15ClN2O3S/c18-11-1-4-13(5-2-11)24-8-7-16(21)19-12-3-6-15-14(9-12)20-17(22)10-23-15/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22)
InChIKeyMVSPXHLRAWSRCX-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.79
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 51153528) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
PubChem CID51153528
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15ClN2O3S/c18-11-1-4-13(5-2-11)24-8-7-16(21)19-12-3-6-15-14(9-12)20-17(22)10-23-15/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22)
InChIKeyMVSPXHLRAWSRCX-UHFFFAOYSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 35875716
4-cyclohexyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 29357799
3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 74611213
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
N-(3-chlorophenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344996
4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 51153465
2-(4-hydroxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 78838052
N-(4-chlorophenyl)-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408145
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 51153528) is 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is O=C(CCSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is MVSPXHLRAWSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-11-1-4-13(5-2-11)24-8-7-16(21)19-12-3-6-15-14(9-12)20-17(22)10-23-15/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 362.84 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 51153528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).