N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide

C16H21ClN2O3S — CID 136582922

IUPACN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide
SMILESCN1CCS(=O)(=O)CC1CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O3S/c1-19-5-6-23(21,22)10-13(19)8-16(20)18-15-9-14(15)11-3-2-4-12(17)7-11/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,18,20)/t13?,14-,15+/m0/s1
InChIKeyUWTBKTOXUCWUGU-NOYMGPGASA-N
MW356.88 g/mol
LogP1.43
Rot. Bonds4

About N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide

N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide (PubChem CID 136582922) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide
PubChem CID136582922
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC NameN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide
SMILESCN1CCS(=O)(=O)CC1CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O3S/c1-19-5-6-23(21,22)10-13(19)8-16(20)18-15-9-14(15)11-3-2-4-12(17)7-11/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,18,20)/t13?,14-,15+/m0/s1
InChIKeyUWTBKTOXUCWUGU-NOYMGPGASA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 95775493
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(3-fluorophenyl)acetamide
CID 166359275
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-ethylpentanamide
CID 159264304
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-4-hydroxy-3,5-dimethoxybenzamide
CID 122149915
1-[2-(3-chlorophenyl)cyclopropyl]-3-(3-hydroxybutyl)urea
CID 111456067
2-N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]thiophene-2,4-dicarboxamide
CID 95775212
4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
CID 84814525
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
1-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
CID 99810588
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
CID 99810586
3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
CID 97061470
N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97011138

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
The IUPAC name of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide (CID 136582922) is N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
The canonical SMILES for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide is CN1CCS(=O)(=O)CC1CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
The InChIKey is UWTBKTOXUCWUGU-NOYMGPGASA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-19-5-6-23(21,22)10-13(19)8-16(20)18-15-9-14(15)11-3-2-4-12(17)7-11/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,18,20)/t13?,14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide has a molecular weight of 356.88 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetamide is sourced from PubChem (CID 136582922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).