cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide

C19H16ClNO4 — CID 52534380

IUPACcis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)OCO2
InChIInChI=1S/C19H16ClNO4/c1-10(22)12-7-17-18(25-9-24-17)8-16(12)21-19(23)14-6-13(14)11-4-2-3-5-15(11)20/h2-5,7-8,13-14H,6,9H2,1H3,(H,21,23)/t13-,14-/m1/s1
InChIKeyWSGLWGPFPKRWLJ-ZIAGYGMSSA-N
MW357.79 g/mol
LogP4.01
Rot. Bonds4

About cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 52534380) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID52534380
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Namecis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)OCO2
InChIInChI=1S/C19H16ClNO4/c1-10(22)12-7-17-18(25-9-24-17)8-16(12)21-19(23)14-6-13(14)11-4-2-3-5-15(11)20/h2-5,7-8,13-14H,6,9H2,1H3,(H,21,23)/t13-,14-/m1/s1
InChIKeyWSGLWGPFPKRWLJ-ZIAGYGMSSA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262064
N-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55476894
2-(2-chlorophenyl)-N-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
CID 55477032
2-(2-chlorophenyl)-N-(2-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 55689122
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7405818
trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184258
trans-(1R,2R)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184259
cis-(1R,2S)-N-(4-acetamido-3-methoxyphenyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 52528491
N-(5-bromo-2-methoxyphenyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55906811
2-(2-chlorophenyl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
CID 55763153

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide (CID 52534380) is cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide is CC(=O)c1cc2c(cc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)OCO2.
What is the InChIKey of cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is WSGLWGPFPKRWLJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-10(22)12-7-17-18(25-9-24-17)8-16(12)21-19(23)14-6-13(14)11-4-2-3-5-15(11)20/h2-5,7-8,13-14H,6,9H2,1H3,(H,21,23)/t13-,14-/m1/s1.
What are the key properties of cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 357.79 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 52534380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).