3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid

C17H15Cl2NO3S — CID 2204187

IUPAC3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CSCc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C17H15Cl2NO3S/c1-10-13(17(22)23)3-2-4-15(10)20-16(21)9-24-8-11-5-6-12(18)7-14(11)19/h2-7H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyCHKVCOHMBJWHHA-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.87
Rot. Bonds6

About 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid

3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid (PubChem CID 2204187) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid
PubChem CID2204187
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CSCc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C17H15Cl2NO3S/c1-10-13(17(22)23)3-2-4-15(10)20-16(21)9-24-8-11-5-6-12(18)7-14(11)19/h2-7H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyCHKVCOHMBJWHHA-UHFFFAOYSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[3-({[(4-Chlorobenzyl)thio]acetyl}amino)benzoyl]amino}benzoic acid
CID 1230936
2-((3-Chloro-2-methylphenyl)carbamoyl)benzoic acid
CID 295155
4-{[2-({[(2,4-Dichlorobenzyl)thio]acetyl}amino)benzoyl]amino}benzoic acid
CID 1026206
3-({[(4-Chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 880215
4-({[(2-Chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 893282
3-{[(Benzylsulfanyl)acetyl]amino}-2-methylbenzoic acid
CID 974918
5-Chloro-2-[3-(4-chlorophenyl)-2-methylsulfanyl-propionylamino]benzoic acid
CID 11617907
3-{[({[(4-Chlorophenyl)thio]acetyl}amino)carbonothioyl]amino}-2-methylbenzoic acid
CID 1329021
Methyl 3-({3-[(4-chlorophenyl)thio]propanoyl}amino)-2-methylbenzoate
CID 2205425
5-{[(2,4-Dichlorophenyl)carbonyl]amino}benzene-1,3-dicarboxylic acid
CID 1288295
2-[5-[2-[(2,6-Dichlorobenzoyl)amino]phenyl]pentyl]benzoic acid
CID 68687338
3-[(4-Chlorobenzoyl)amino]benzoic acid
CID 587107

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid (CID 2204187) is 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)CSCc2ccc(Cl)cc2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid?
The InChIKey is CHKVCOHMBJWHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-10-13(17(22)23)3-2-4-15(10)20-16(21)9-24-8-11-5-6-12(18)7-14(11)19/h2-7H,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid?
3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid has a molecular weight of 384.28 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 2204187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).