3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid

C14H17NO6S — CID 154744948

IUPAC3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
SMILESCOC1CC(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C14H17NO6S/c1-21-11-4-8(5-11)13(16)15-10-3-9(14(17)18)6-12(7-10)22(2,19)20/h3,6-8,11H,4-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKWGUTQRTKCEYOJ-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.15
Rot. Bonds5

About 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid

3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid (PubChem CID 154744948) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
PubChem CID154744948
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
SMILESCOC1CC(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C14H17NO6S/c1-21-11-4-8(5-11)13(16)15-10-3-9(14(17)18)6-12(7-10)22(2,19)20/h3,6-8,11H,4-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKWGUTQRTKCEYOJ-UHFFFAOYSA-N
XLogP1.15
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
CID 167952640
3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
CID 119257713
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid
CID 120688204

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid (CID 154744948) is 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid is COC1CC(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid?
The InChIKey is KWGUTQRTKCEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-21-11-4-8(5-11)13(16)15-10-3-9(14(17)18)6-12(7-10)22(2,19)20/h3,6-8,11H,4-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid?
3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid has a molecular weight of 327.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 154744948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).