N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide

C24H23ClN2O3S — CID 18903384

IUPACN-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClN2O3S/c1-3-22(24(29)27-21-13-5-4-12-20(21)25)31-19-11-7-9-17(15-19)26-23(28)16-8-6-10-18(14-16)30-2/h4-15,22H,3H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyWCBIBKPPCUISIY-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.11
Rot. Bonds8

About N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide

N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18903384) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID18903384
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClN2O3S/c1-3-22(24(29)27-21-13-5-4-12-20(21)25)31-19-11-7-9-17(15-19)26-23(28)16-8-6-10-18(14-16)30-2/h4-15,22H,3H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyWCBIBKPPCUISIY-UHFFFAOYSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903426
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147
3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18912887
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide (CID 18903384) is N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide is CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is WCBIBKPPCUISIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-3-22(24(29)27-21-13-5-4-12-20(21)25)31-19-11-7-9-17(15-19)26-23(28)16-8-6-10-18(14-16)30-2/h4-15,22H,3H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide?
N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 454.98 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18903384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).