N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

C28H22ClFN2O2S — CID 18904038

IUPACN-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C28H22ClFN2O2S/c1-18-14-15-20(29)16-25(18)32-28(34)26(19-8-3-2-4-9-19)35-22-11-7-10-21(17-22)31-27(33)23-12-5-6-13-24(23)30/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyRTOVBWNVVFIVEH-UHFFFAOYSA-N
MW505.01 g/mol
LogP7.51
Rot. Bonds7

About N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18904038) has the molecular formula C28H22ClFN2O2S and a molecular weight of 505.01 g/mol. Its IUPAC name is N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18904038
Molecular FormulaC28H22ClFN2O2S
Molecular Weight505.01 g/mol
Exact Mass504.11
IUPAC NameN-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C28H22ClFN2O2S/c1-18-14-15-20(29)16-25(18)32-28(34)26(19-8-3-2-4-9-19)35-22-11-7-10-21(17-22)31-27(33)23-12-5-6-13-24(23)30/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyRTOVBWNVVFIVEH-UHFFFAOYSA-N
XLogP7.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
2-fluoro-N-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913046
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18903876
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
2-(3-acetamidophenyl)sulfanyl-N-(2,5-dichlorophenyl)-2-phenylacetamide
CID 18901161

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (CID 18904038) is N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is Cc1ccc(Cl)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1.
What is the InChIKey of N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is RTOVBWNVVFIVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O2S/c1-18-14-15-20(29)16-25(18)32-28(34)26(19-8-3-2-4-9-19)35-22-11-7-10-21(17-22)31-27(33)23-12-5-6-13-24(23)30/h2-17,26H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 505.01 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18904038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).