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

C23H21N3O3S — CID 18906826

IUPACN-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(N)=O)cc3)c2)c1
InChIInChI=1S/C23H21N3O3S/c1-15-4-2-5-17(12-15)23(29)26-19-6-3-7-20(13-19)30-14-21(27)25-18-10-8-16(9-11-18)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyFXODTIBQDIYJMW-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.08
Rot. Bonds7

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

N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906826) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906826
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(N)=O)cc3)c2)c1
InChIInChI=1S/C23H21N3O3S/c1-15-4-2-5-17(12-15)23(29)26-19-6-3-7-20(13-19)30-14-21(27)25-18-10-8-16(9-11-18)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyFXODTIBQDIYJMW-UHFFFAOYSA-N
XLogP4.08
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906768
N-[4-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22777218
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906826) is N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(N)=O)cc3)c2)c1.
What is the InChIKey of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is FXODTIBQDIYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-4-2-5-17(12-15)23(29)26-19-6-3-7-20(13-19)30-14-21(27)25-18-10-8-16(9-11-18)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)(H,26,29).
What are the key properties of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 419.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).