3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C22H17Cl3N2O2S — CID 23097832

IUPAC3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H17Cl3N2O2S/c1-13(21(28)27-20-12-16(24)5-10-19(20)25)30-18-8-6-17(7-9-18)26-22(29)14-3-2-4-15(23)11-14/h2-13H,1H3,(H,26,29)(H,27,28)
InChIKeyGAHCMFHJBFQKSN-UHFFFAOYSA-N
MW479.82 g/mol
LogP7.02
Rot. Bonds6

About 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 23097832) has the molecular formula C22H17Cl3N2O2S and a molecular weight of 479.82 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID23097832
Molecular FormulaC22H17Cl3N2O2S
Molecular Weight479.82 g/mol
Exact Mass478.01
IUPAC Name3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H17Cl3N2O2S/c1-13(21(28)27-20-12-16(24)5-10-19(20)25)30-18-8-6-17(7-9-18)26-22(29)14-3-2-4-15(23)11-14/h2-13H,1H3,(H,26,29)(H,27,28)
InChIKeyGAHCMFHJBFQKSN-UHFFFAOYSA-N
XLogP7.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22780974
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 23096456
(2R)-N-(2,5-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2501549
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095316
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908145
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904113
3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782877
4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096992
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18904701

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 23097832) is 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is CC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is GAHCMFHJBFQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O2S/c1-13(21(28)27-20-12-16(24)5-10-19(20)25)30-18-8-6-17(7-9-18)26-22(29)14-3-2-4-15(23)11-14/h2-13H,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 479.82 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23097832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).