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

C17H15Cl2NO3S — CID 17342031

IUPAC4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO3S/c1-10-6-11(17(22)23)3-5-15(10)20-16(21)9-24-8-12-2-4-13(18)7-14(12)19/h2-7H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyGKWPMGDWFRENLM-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.87
Rot. Bonds6

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

4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid (PubChem CID 17342031) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
PubChem CID17342031
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO3S/c1-10-6-11(17(22)23)3-5-15(10)20-16(21)9-24-8-12-2-4-13(18)7-14(12)19/h2-7H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyGKWPMGDWFRENLM-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

4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
CID 17296399
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 56568252
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
N-butan-2-yl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 132667716
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
N-(4-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368518
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26589848

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid (CID 17342031) is 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid?
The InChIKey is GKWPMGDWFRENLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-10-6-11(17(22)23)3-5-15(10)20-16(21)9-24-8-12-2-4-13(18)7-14(12)19/h2-7H,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid?
4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-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 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 17342031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).