(1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H20N2O6S — CID 98124324

IUPAC(1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@H]3O4)cc2)cc1
InChIInChI=1S/C21H20N2O6S/c1-12-2-8-15(9-3-12)30(27,28)23-14-6-4-13(5-7-14)22-20(24)18-16-10-11-17(29-16)19(18)21(25)26/h2-11,16-19,23H,1H3,(H,22,24)(H,25,26)/t16-,17-,18+,19-/m0/s1
InChIKeyKQWJDELWBIHFNL-OKYOBFRVSA-N
MW428.47 g/mol
LogP2.39
Rot. Bonds6

About (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98124324) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98124324
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name(1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@H]3O4)cc2)cc1
InChIInChI=1S/C21H20N2O6S/c1-12-2-8-15(9-3-12)30(27,28)23-14-6-4-13(5-7-14)22-20(24)18-16-10-11-17(29-16)19(18)21(25)26/h2-11,16-19,23H,1H3,(H,22,24)(H,25,26)/t16-,17-,18+,19-/m0/s1
InChIKeyKQWJDELWBIHFNL-OKYOBFRVSA-N
XLogP2.39
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221588
(1R,2S,3S,4R)-3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717119
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(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-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
3-methylidene-1-N,2-N-bis[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1,2-dicarboxamide
CID 5216824
(1S,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123638
3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 155557163
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162110

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98124324) is (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@H]3O4)cc2)cc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KQWJDELWBIHFNL-OKYOBFRVSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-12-2-8-15(9-3-12)30(27,28)23-14-6-4-13(5-7-14)22-20(24)18-16-10-11-17(29-16)19(18)21(25)26/h2-11,16-19,23H,1H3,(H,22,24)(H,25,26)/t16-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).