N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

C28H22FN3O3S — CID 18904090

IUPACN-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESNC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1
InChIInChI=1S/C28H22FN3O3S/c29-24-12-5-4-11-23(24)27(34)32-21-9-6-10-22(17-21)36-25(18-7-2-1-3-8-18)28(35)31-20-15-13-19(14-16-20)26(30)33/h1-17,25H,(H2,30,33)(H,31,35)(H,32,34)
InChIKeyCCNDAVKRYLVXKU-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.65
Rot. Bonds8

About N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18904090) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18904090
Molecular FormulaC28H22FN3O3S
Molecular Weight499.57 g/mol
Exact Mass499.14
IUPAC NameN-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESNC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1
InChIInChI=1S/C28H22FN3O3S/c29-24-12-5-4-11-23(24)27(34)32-21-9-6-10-22(17-21)36-25(18-7-2-1-3-8-18)28(35)31-20-15-13-19(14-16-20)26(30)33/h1-17,25H,(H2,30,33)(H,31,35)(H,32,34)
InChIKeyCCNDAVKRYLVXKU-UHFFFAOYSA-N
XLogP5.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394
2-fluoro-N-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913046
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170954
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786655
4-[[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896666

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (CID 18904090) is N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is NC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is CCNDAVKRYLVXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c29-24-12-5-4-11-23(24)27(34)32-21-9-6-10-22(17-21)36-25(18-7-2-1-3-8-18)28(35)31-20-15-13-19(14-16-20)26(30)33/h1-17,25H,(H2,30,33)(H,31,35)(H,32,34).
What are the key properties of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 499.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18904090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).