N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

C27H23ClN2O2S — CID 18908141

IUPACN-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)cc1Cl
InChIInChI=1S/C27H23ClN2O2S/c1-17-10-13-23(16-25(17)28)29-26(31)18(2)33-24-9-5-8-22(15-24)30-27(32)21-12-11-19-6-3-4-7-20(19)14-21/h3-16,18H,1-2H3,(H,29,31)(H,30,32)
InChIKeyWOMGBROWLQDZCD-UHFFFAOYSA-N
MW475.01 g/mol
LogP7.17
Rot. Bonds6

About N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908141) has the molecular formula C27H23ClN2O2S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID18908141
Molecular FormulaC27H23ClN2O2S
Molecular Weight475.01 g/mol
Exact Mass474.12
IUPAC NameN-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)cc1Cl
InChIInChI=1S/C27H23ClN2O2S/c1-17-10-13-23(16-25(17)28)29-26(31)18(2)33-24-9-5-8-22(15-24)30-27(32)21-12-11-19-6-3-4-7-20(19)14-21/h3-16,18H,1-2H3,(H,29,31)(H,30,32)
InChIKeyWOMGBROWLQDZCD-UHFFFAOYSA-N
XLogP7.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908142
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908145
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908304
3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
2,6-dimethoxy-N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907876
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908363
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908141) is N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)cc1Cl.
What is the InChIKey of N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is WOMGBROWLQDZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2S/c1-17-10-13-23(16-25(17)28)29-26(31)18(2)33-24-9-5-8-22(15-24)30-27(32)21-12-11-19-6-3-4-7-20(19)14-21/h3-16,18H,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).