3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid

C17H19NO5S — CID 167952640

IUPAC3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cc(C(=O)O)c1
InChIInChI=1S/C17H19NO5S/c1-24(22,23)14-8-12(17(20)21)7-13(9-14)18-16(19)15-6-10-2-4-11(15)5-3-10/h2,4,7-11,15H,3,5-6H2,1H3,(H,18,19)(H,20,21)/t10-,11+,15-/m1/s1
InChIKeyBBVHKHHQTVUYKJ-JRPNMDOOSA-N
MW349.41 g/mol
LogP2.33
Rot. Bonds4

About 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid

3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 167952640) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID167952640
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cc(C(=O)O)c1
InChIInChI=1S/C17H19NO5S/c1-24(22,23)14-8-12(17(20)21)7-13(9-14)18-16(19)15-6-10-2-4-11(15)5-3-10/h2,4,7-11,15H,3,5-6H2,1H3,(H,18,19)(H,20,21)/t10-,11+,15-/m1/s1
InChIKeyBBVHKHHQTVUYKJ-JRPNMDOOSA-N
XLogP2.33
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid with MolForge

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Related Compounds

3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
CID 154744948
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
CID 119257713
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
5-[(2-methylcyclopropanecarbonyl)amino]benzene-1,3-dicarboxylic acid
CID 60657199
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid (CID 167952640) is 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cc(C(=O)O)c1.
What is the InChIKey of 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is BBVHKHHQTVUYKJ-JRPNMDOOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-24(22,23)14-8-12(17(20)21)7-13(9-14)18-16(19)15-6-10-2-4-11(15)5-3-10/h2,4,7-11,15H,3,5-6H2,1H3,(H,18,19)(H,20,21)/t10-,11+,15-/m1/s1.
What are the key properties of 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 167952640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).