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

C24H23ClN2O3S — CID 22783140

IUPACN-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C)cc2)cc1Cl
InChIInChI=1S/C24H23ClN2O3S/c1-15-6-4-5-7-20(15)24(29)26-17-8-11-19(12-9-17)31-16(2)23(28)27-18-10-13-22(30-3)21(25)14-18/h4-14,16H,1-3H3,(H,26,29)(H,27,28)
InChIKeyVMWXPVCOVKKUQS-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.03
Rot. Bonds7

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

N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 22783140) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID22783140
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C)cc2)cc1Cl
InChIInChI=1S/C24H23ClN2O3S/c1-15-6-4-5-7-20(15)24(29)26-17-8-11-19(12-9-17)31-16(2)23(28)27-18-10-13-22(30-3)21(25)14-18/h4-14,16H,1-3H3,(H,26,29)(H,27,28)
InChIKeyVMWXPVCOVKKUQS-UHFFFAOYSA-N
XLogP6.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.03
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-fluorobenzamide
CID 23095269
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310323
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738
N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 23095715
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
N-(3-chloro-4-methoxyphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 23098244
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 22783140) is N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C)cc2)cc1Cl.
What is the InChIKey of N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is VMWXPVCOVKKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-15-6-4-5-7-20(15)24(29)26-17-8-11-19(12-9-17)31-16(2)23(28)27-18-10-13-22(30-3)21(25)14-18/h4-14,16H,1-3H3,(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-methylbenzamide?
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 454.98 g/mol, XLogP of 6.03, 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-methylbenzamide is sourced from PubChem (CID 22783140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).