2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid

C13H17ClN2O3S — CID 115986761

IUPAC2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3S/c1-8(7-20-3)16(2)13(19)15-9-4-5-11(14)10(6-9)12(17)18/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyLIYKWCMCLGWZGY-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.25
Rot. Bonds5

About 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid

2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 115986761) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID115986761
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3S/c1-8(7-20-3)16(2)13(19)15-9-4-5-11(14)10(6-9)12(17)18/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyLIYKWCMCLGWZGY-UHFFFAOYSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986669
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 112662993
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (CID 115986761) is 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is CSCC(C)N(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is LIYKWCMCLGWZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-8(7-20-3)16(2)13(19)15-9-4-5-11(14)10(6-9)12(17)18/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 316.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115986761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).