(3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide

C16H23ClN2O3S — CID 71450798

IUPAC(3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide
SMILESCc1c(Cl)cccc1CNC(=O)[C@@H]1CCCS(=O)(=O)N1C(C)C
InChIInChI=1S/C16H23ClN2O3S/c1-11(2)19-15(8-5-9-23(19,21)22)16(20)18-10-13-6-4-7-14(17)12(13)3/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyGFBGQDJMTARDMH-HNNXBMFYSA-N
MW358.89 g/mol
LogP2.47
Rot. Bonds4

About (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide

(3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide (PubChem CID 71450798) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide
PubChem CID71450798
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name(3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide
SMILESCc1c(Cl)cccc1CNC(=O)[C@@H]1CCCS(=O)(=O)N1C(C)C
InChIInChI=1S/C16H23ClN2O3S/c1-11(2)19-15(8-5-9-23(19,21)22)16(20)18-10-13-6-4-7-14(17)12(13)3/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyGFBGQDJMTARDMH-HNNXBMFYSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-2-methylphenyl)methyl]-2-(2-methylpropyl)-1,2-thiazolidine-3-carboxamide
CID 91086039
1,1-dioxo-2-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]-1,2-thiazolidine-3-carboxamide
CID 42641366
N-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 42641248
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
1-(2-amino-2-oxoethyl)-N-[(3-chloro-2-methylphenyl)methyl]piperidine-3-carboxamide
CID 46998796
(3-chloro-2-methylphenyl)methylurea
CID 118069885
N-[(2,3-dichlorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 59303311
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
N-[(3-chloro-2-methylphenyl)methyl]cyclohexanamine
CID 107096673
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
N'-[2-(aminomethyl)cyclohexyl]-N-[(3-chloro-2-methylphenyl)methyl]oxamide
CID 167907697
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide (CID 71450798) is (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide is Cc1c(Cl)cccc1CNC(=O)[C@@H]1CCCS(=O)(=O)N1C(C)C.
What is the InChIKey of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide?
The InChIKey is GFBGQDJMTARDMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-11(2)19-15(8-5-9-23(19,21)22)16(20)18-10-13-6-4-7-14(17)12(13)3/h4,6-7,11,15H,5,8-10H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide?
(3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide has a molecular weight of 358.89 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-1,1-dioxo-2-propan-2-ylthiazinane-3-carboxamide is sourced from PubChem (CID 71450798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).