N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

C22H19ClN2O2S — CID 18906768

IUPACN-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccccc3Cl)c2)c1
InChIInChI=1S/C22H19ClN2O2S/c1-15-6-4-7-16(12-15)22(27)24-17-8-5-9-18(13-17)28-14-21(26)25-20-11-3-2-10-19(20)23/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyCXDPGDJWMXRINF-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.63
Rot. Bonds6

About N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906768) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906768
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccccc3Cl)c2)c1
InChIInChI=1S/C22H19ClN2O2S/c1-15-6-4-7-16(12-15)22(27)24-17-8-5-9-18(13-17)28-14-21(26)25-20-11-3-2-10-19(20)23/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyCXDPGDJWMXRINF-UHFFFAOYSA-N
XLogP5.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
3-chloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18904756
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906791
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
N-(2-chlorophenyl)-3-methylbenzamide
CID 675649
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19299752
N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22783191
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 18902448

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906768) is N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccccc3Cl)c2)c1.
What is the InChIKey of N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is CXDPGDJWMXRINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-15-6-4-7-16(12-15)22(27)24-17-8-5-9-18(13-17)28-14-21(26)25-20-11-3-2-10-19(20)23/h2-13H,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 410.93 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).