4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H18Cl2N2O6S — CID 22785836

IUPAC4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2N2O6S/c1-12(21(29)28-20-11-14(25)3-9-19(20)26)35-16-6-4-15(5-7-16)27-22(30)17-8-2-13(23(31)32)10-18(17)24(33)34/h2-12H,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)
InChIKeyIGCVYIUSEKAJPN-UHFFFAOYSA-N
MW533.39 g/mol
LogP5.76
Rot. Bonds8

About 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22785836) has the molecular formula C24H18Cl2N2O6S and a molecular weight of 533.39 g/mol. Its IUPAC name is 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID22785836
Molecular FormulaC24H18Cl2N2O6S
Molecular Weight533.39 g/mol
Exact Mass532.03
IUPAC Name4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2N2O6S/c1-12(21(29)28-20-11-14(25)3-9-19(20)26)35-16-6-4-15(5-7-16)27-22(30)17-8-2-13(23(31)32)10-18(17)24(33)34/h2-12H,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)
InChIKeyIGCVYIUSEKAJPN-UHFFFAOYSA-N
XLogP5.76
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.39
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785867
4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096992
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
(2R)-N-(2,5-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2501549
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784980
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 23096456
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
8-[[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786463

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22785836) is 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is IGCVYIUSEKAJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O6S/c1-12(21(29)28-20-11-14(25)3-9-19(20)26)35-16-6-4-15(5-7-16)27-22(30)17-8-2-13(23(31)32)10-18(17)24(33)34/h2-12H,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34).
What are the key properties of 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 533.39 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22785836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).