2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide

C23H21N3O3S — CID 22777221

IUPAC2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(N)=O)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-15-6-8-16(9-7-15)23(29)25-17-10-12-18(13-11-17)30-14-21(27)26-20-5-3-2-4-19(20)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyPWYBCQGZXRXVCX-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.08
Rot. Bonds7

About 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide

2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 22777221) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID22777221
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(N)=O)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-15-6-8-16(9-7-15)23(29)25-17-10-12-18(13-11-17)30-14-21(27)26-20-5-3-2-4-19(20)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyPWYBCQGZXRXVCX-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

N-[4-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22777218
4-methyl-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 22781682
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23096039
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
N-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775724
N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 34736203
2-[2-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]sulfanylacetamide
CID 27015578
N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22783191
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22777041

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide (CID 22777221) is 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(N)=O)cc2)cc1.
What is the InChIKey of 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is PWYBCQGZXRXVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-6-8-16(9-7-15)23(29)25-17-10-12-18(13-11-17)30-14-21(27)26-20-5-3-2-4-19(20)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,29)(H,26,27).
What are the key properties of 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide?
2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide 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 2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 22777221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).