N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide

C24H21ClN2O2S — CID 22780613

IUPACN-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)C1CC1
InChIInChI=1S/C24H21ClN2O2S/c25-18-7-4-8-20(15-18)27-24(29)22(16-5-2-1-3-6-16)30-21-13-11-19(12-14-21)26-23(28)17-9-10-17/h1-8,11-15,17,22H,9-10H2,(H,26,28)(H,27,29)
InChIKeyHBJDAVWYYOEDFM-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.16
Rot. Bonds7

About N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 22780613) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID22780613
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC NameN-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)C1CC1
InChIInChI=1S/C24H21ClN2O2S/c25-18-7-4-8-20(15-18)27-24(29)22(16-5-2-1-3-6-16)30-21-13-11-19(12-14-21)26-23(28)17-9-10-17/h1-8,11-15,17,22H,9-10H2,(H,26,28)(H,27,29)
InChIKeyHBJDAVWYYOEDFM-UHFFFAOYSA-N
XLogP6.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901476
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23095705
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23100911
2-(3-aminophenyl)sulfanyl-N-(3-chlorophenyl)-2-phenylacetamide
CID 18894387
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23098886
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
2-methyl-N-[3-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 55609795

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide (CID 22780613) is N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide is O=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)C1CC1.
What is the InChIKey of N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is HBJDAVWYYOEDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c25-18-7-4-8-20(15-18)27-24(29)22(16-5-2-1-3-6-16)30-21-13-11-19(12-14-21)26-23(28)17-9-10-17/h1-8,11-15,17,22H,9-10H2,(H,26,28)(H,27,29).
What are the key properties of N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 436.96 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 22780613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).