3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid

C13H17NO7S2 — CID 119257906

IUPAC3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
SMILESCC(C)(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C13H17NO7S2/c1-13(2,23(4,20)21)12(17)14-9-5-8(11(15)16)6-10(7-9)22(3,18)19/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyYCJNRTKYUKSOJM-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.55
Rot. Bonds5

About 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid

3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid (PubChem CID 119257906) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
PubChem CID119257906
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Name3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
SMILESCC(C)(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C13H17NO7S2/c1-13(2,23(4,20)21)12(17)14-9-5-8(11(15)16)6-10(7-9)22(3,18)19/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyYCJNRTKYUKSOJM-UHFFFAOYSA-N
XLogP0.55
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
CID 119257689
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
CID 154744948
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119257679
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257897
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid (CID 119257906) is 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid is CC(C)(C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1)S(C)(=O)=O.
What is the InChIKey of 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid?
The InChIKey is YCJNRTKYUKSOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7S2/c1-13(2,23(4,20)21)12(17)14-9-5-8(11(15)16)6-10(7-9)22(3,18)19/h5-7H,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid?
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid has a molecular weight of 363.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).