N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

C28H29ClN2O3S — CID 23100911

IUPACN-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H29ClN2O3S/c1-34-25-17-12-21(29)18-24(25)31-28(33)26(19-8-4-2-5-9-19)35-23-15-13-22(14-16-23)30-27(32)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20,26H,3,6-7,10-11H2,1H3,(H,30,32)(H,31,33)
InChIKeyRWBJQIMDXHYCTQ-UHFFFAOYSA-N
MW509.07 g/mol
LogP7.34
Rot. Bonds8

About N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 23100911) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID23100911
Molecular FormulaC28H29ClN2O3S
Molecular Weight509.07 g/mol
Exact Mass508.16
IUPAC NameN-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H29ClN2O3S/c1-34-25-17-12-21(29)18-24(25)31-28(33)26(19-8-4-2-5-9-19)35-23-15-13-22(14-16-23)30-27(32)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20,26H,3,6-7,10-11H2,1H3,(H,30,32)(H,31,33)
InChIKeyRWBJQIMDXHYCTQ-UHFFFAOYSA-N
XLogP7.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168503
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 22780613
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23095705
N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712154
6-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785784
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23098886
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
N-[5-[(2-amino-2-phenylacetyl)amino]-2-methoxyphenyl]cyclohexanecarboxamide
CID 119327991

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 23100911) is N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is COc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is RWBJQIMDXHYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3S/c1-34-25-17-12-21(29)18-24(25)31-28(33)26(19-8-4-2-5-9-19)35-23-15-13-22(14-16-23)30-27(32)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20,26H,3,6-7,10-11H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 509.07 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 23100911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).