4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid

C13H16ClNO4S — CID 66104139

IUPAC4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESCC(CCO)SCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO4S/c1-8(4-5-16)20-7-12(17)15-11-6-9(13(18)19)2-3-10(11)14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyLVEPMZRYYHGINX-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.48
Rot. Bonds7

About 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid

4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 66104139) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID66104139
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESCC(CCO)SCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO4S/c1-8(4-5-16)20-7-12(17)15-11-6-9(13(18)19)2-3-10(11)14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyLVEPMZRYYHGINX-UHFFFAOYSA-N
XLogP2.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-aminohexanoylamino)-4-chlorobenzoic acid
CID 82852012
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
N-(2,5-dimethylphenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65416437
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
2-(1-aminopropan-2-ylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66220583
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 113244525
4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66139273
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid (CID 66104139) is 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid is CC(CCO)SCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is LVEPMZRYYHGINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(4-5-16)20-7-12(17)15-11-6-9(13(18)19)2-3-10(11)14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 66104139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).