trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide

C15H18ClNO3S — CID 128590354

IUPACtrans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CCS1(=O)=O
InChIInChI=1S/C15H18ClNO3S/c1-9-14(6-7-21(9,19)20)17-15(18)12-8-11(12)10-4-2-3-5-13(10)16/h2-5,9,11-12,14H,6-8H2,1H3,(H,17,18)/t9-,11-,12+,14-/m0/s1
InChIKeyPHLNZCJQNKWTQH-ZKCLLBTKSA-N
MW327.83 g/mol
LogP2.14
Rot. Bonds3

About trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide (PubChem CID 128590354) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
PubChem CID128590354
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Nametrans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CCS1(=O)=O
InChIInChI=1S/C15H18ClNO3S/c1-9-14(6-7-21(9,19)20)17-15(18)12-8-11(12)10-4-2-3-5-13(10)16/h2-5,9,11-12,14H,6-8H2,1H3,(H,17,18)/t9-,11-,12+,14-/m0/s1
InChIKeyPHLNZCJQNKWTQH-ZKCLLBTKSA-N
XLogP2.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-chlorophenyl)cyclopropyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 71880321
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119225300
2-(2-chlorophenyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 51291710
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119360646
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-cyclopropylacetic acid
CID 119213489
2-(2,3-dichlorophenyl)-N-(2-methylpiperidin-4-yl)cyclopropane-1-carboxamide;hydrochloride
CID 120599119
3-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 97324672
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188260
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119362074
2-(2-chlorophenyl)-N-methyl-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide
CID 55474890
trans-(1R,2R)-N-(4-amino-4-oxobutyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 95594248

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide (CID 128590354) is trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide is C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CCS1(=O)=O.
What is the InChIKey of trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
The InChIKey is PHLNZCJQNKWTQH-ZKCLLBTKSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-9-14(6-7-21(9,19)20)17-15(18)12-8-11(12)10-4-2-3-5-13(10)16/h2-5,9,11-12,14H,6-8H2,1H3,(H,17,18)/t9-,11-,12+,14-/m0/s1.
What are the key properties of trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide has a molecular weight of 327.83 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 128590354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).