(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H17NO4S — CID 11066768

IUPAC(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C15H17NO4S/c1-9-2-6-12(7-3-9)21(19,20)16-14-11-5-4-10(8-11)13(14)15(17)18/h2-7,10-11,13-14,16H,8H2,1H3,(H,17,18)/t10-,11+,13-,14-/m1/s1
InChIKeyWFALWFSFIUZNFX-ZMJPVWNMSA-N
MW307.37 g/mol
LogP1.55
Rot. Bonds4

About (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11066768) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11066768
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C15H17NO4S/c1-9-2-6-12(7-3-9)21(19,20)16-14-11-5-4-10(8-11)13(14)15(17)18/h2-7,10-11,13-14,16H,8H2,1H3,(H,17,18)/t10-,11+,13-,14-/m1/s1
InChIKeyWFALWFSFIUZNFX-ZMJPVWNMSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124896957
(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715523
tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68816967
(1R,2R,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 15891352
N-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
CID 25047509
(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid
CID 90906612
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
CID 102497273
trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 6943892
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 160907312
3-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]prop-2-enoic acid
CID 67899502

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11066768) is (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WFALWFSFIUZNFX-ZMJPVWNMSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9-2-6-12(7-3-9)21(19,20)16-14-11-5-4-10(8-11)13(14)15(17)18/h2-7,10-11,13-14,16H,8H2,1H3,(H,17,18)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11066768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).