2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide

C33H29ClN4O3S — CID 21171403

IUPAC2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide
SMILESCc1c(NC(=O)C(Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H29ClN4O3S/c1-22-30(33(41)38(37(22)2)27-11-7-4-8-12-27)36-32(40)31(24-9-5-3-6-10-24)42-28-19-17-26(18-20-28)35-29(39)21-23-13-15-25(34)16-14-23/h3-20,31H,21H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyLXTZEMRTJRFBML-UHFFFAOYSA-N
MW597.14 g/mol
LogP6.79
Rot. Bonds9

About 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide

2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide (PubChem CID 21171403) has the molecular formula C33H29ClN4O3S and a molecular weight of 597.14 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide
PubChem CID21171403
Molecular FormulaC33H29ClN4O3S
Molecular Weight597.14 g/mol
Exact Mass596.16
IUPAC Name2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide
SMILESCc1c(NC(=O)C(Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H29ClN4O3S/c1-22-30(33(41)38(37(22)2)27-11-7-4-8-12-27)36-32(40)31(24-9-5-3-6-10-24)42-28-19-17-26(18-20-28)35-29(39)21-23-13-15-25(34)16-14-23/h3-20,31H,21H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyLXTZEMRTJRFBML-UHFFFAOYSA-N
XLogP6.79
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.14
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 1221916
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 21169890
N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097974
2,4-dichloro-N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912624
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenyl-N-pyridin-2-ylacetamide
CID 23098793
N-(4-chlorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902594
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
N-(5-chloro-2-pyridinyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 23098794
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19715036
N-(4-chlorophenyl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906050
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23801450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide (CID 21171403) is 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide is Cc1c(NC(=O)C(Sc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide?
The InChIKey is LXTZEMRTJRFBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O3S/c1-22-30(33(41)38(37(22)2)27-11-7-4-8-12-27)36-32(40)31(24-9-5-3-6-10-24)42-28-19-17-26(18-20-28)35-29(39)21-23-13-15-25(34)16-14-23/h3-20,31H,21H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide?
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide has a molecular weight of 597.14 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide is sourced from PubChem (CID 21171403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).