(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C13H17ClN2O3S — CID 99799733

IUPAC(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCS(=O)(=O)CCN1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-10-6-8-20(18,19)9-7-16(10)13(17)15-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyPGNSDGCVANIYOC-JTQLQIEISA-N
MW316.81 g/mol
LogP2.38
Rot. Bonds1

About (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 99799733) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID99799733
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCS(=O)(=O)CCN1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-10-6-8-20(18,19)9-7-16(10)13(17)15-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyPGNSDGCVANIYOC-JTQLQIEISA-N
XLogP2.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
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N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
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1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
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(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
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N-(2-chlorophenyl)-2-(hydroxymethyl)-5-methylmorpholine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 99799733) is (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is C[C@H]1CCS(=O)(=O)CCN1C(=O)Nc1ccccc1Cl.
What is the InChIKey of (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is PGNSDGCVANIYOC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-10-6-8-20(18,19)9-7-16(10)13(17)15-12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99799733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).