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

C23H22N2O2S — CID 18906978

IUPACN-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-11-13-18(14-12-16)23(27)25-20-9-6-10-21(15-20)28-17(2)22(26)24-19-7-4-3-5-8-19/h3-15,17H,1-2H3,(H,24,26)(H,25,27)
InChIKeyPPACWZPBONVWIY-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.37
Rot. Bonds6

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

N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide (PubChem CID 18906978) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
PubChem CID18906978
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameN-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-11-13-18(14-12-16)23(27)25-20-9-6-10-21(15-20)28-17(2)22(26)24-19-7-4-3-5-8-19/h3-15,17H,1-2H3,(H,24,26)(H,25,27)
InChIKeyPPACWZPBONVWIY-UHFFFAOYSA-N
XLogP5.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22780080
N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 951511
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313109
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide (CID 18906978) is N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide?
The InChIKey is PPACWZPBONVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-16-11-13-18(14-12-16)23(27)25-20-9-6-10-21(15-20)28-17(2)22(26)24-19-7-4-3-5-8-19/h3-15,17H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide?
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide has a molecular weight of 390.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18906978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).