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

C23H21ClN2O2S — CID 1434898

IUPACN-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C23H21ClN2O2S/c1-15-6-5-7-17(12-15)23(28)26-20-8-3-4-9-21(20)29-14-22(27)25-18-11-10-16(2)19(24)13-18/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyLDWVGHYQSZNMOZ-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.94
Rot. Bonds6

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

N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 1434898) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID1434898
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C23H21ClN2O2S/c1-15-6-5-7-17(12-15)23(28)26-20-8-3-4-9-21(20)29-14-22(27)25-18-11-10-16(2)19(24)13-18/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyLDWVGHYQSZNMOZ-UHFFFAOYSA-N
XLogP5.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 1434898) is N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccccc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is LDWVGHYQSZNMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-15-6-5-7-17(12-15)23(28)26-20-8-3-4-9-21(20)29-14-22(27)25-18-11-10-16(2)19(24)13-18/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 424.95 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 1434898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).