N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

C24H23ClN2O3S — CID 18906791

IUPACN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1cccc(NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C24H23ClN2O3S/c1-15-6-4-7-17(10-15)24(29)26-18-8-5-9-19(12-18)31-14-23(28)27-21-11-16(2)20(25)13-22(21)30-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyFEDMJUVQHMRQKP-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.95
Rot. Bonds7

About N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906791) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906791
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1cccc(NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C24H23ClN2O3S/c1-15-6-4-7-17(10-15)24(29)26-18-8-5-9-19(12-18)31-14-23(28)27-21-11-16(2)20(25)13-22(21)30-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyFEDMJUVQHMRQKP-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903335
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904199
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906768
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
N-[(E)-3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308864
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23095274
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906791) is N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1cccc(NC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is FEDMJUVQHMRQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-15-6-4-7-17(10-15)24(29)26-18-8-5-9-19(12-18)31-14-23(28)27-21-11-16(2)20(25)13-22(21)30-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 454.98 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).