N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

C23H20ClFN2O3S — CID 23095269

IUPACN-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl
InChIInChI=1S/C23H20ClFN2O3S/c1-14(22(28)27-16-9-12-21(30-2)19(24)13-16)31-17-10-7-15(8-11-17)26-23(29)18-5-3-4-6-20(18)25/h3-14H,1-2H3,(H,26,29)(H,27,28)
InChIKeyXJPFVPTYSTTYQN-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.86
Rot. Bonds7

About N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 23095269) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID23095269
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC NameN-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl
InChIInChI=1S/C23H20ClFN2O3S/c1-14(22(28)27-16-9-12-21(30-2)19(24)13-16)31-17-10-7-15(8-11-17)26-23(29)18-5-3-4-6-20(18)25/h3-14H,1-2H3,(H,26,29)(H,27,28)
InChIKeyXJPFVPTYSTTYQN-UHFFFAOYSA-N
XLogP5.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 22783140
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310323
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
N-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 22777805
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 8859309
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
N-(3-chloro-4-methoxyphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 23098244
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 23095269) is N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is XJPFVPTYSTTYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c1-14(22(28)27-16-9-12-21(30-2)19(24)13-16)31-17-10-7-15(8-11-17)26-23(29)18-5-3-4-6-20(18)25/h3-14H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 458.94 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 23095269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).