(1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C23H27N3O6S — CID 100888023

IUPAC(1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C23H27N3O6S/c1-11(2)18-16-9-10-17(18)20(23(28)29)19(16)21(27)24-14-5-7-15(8-6-14)33(30,31)26-22-12(3)13(4)25-32-22/h5-8,16-17,19-20,26H,9-10H2,1-4H3,(H,24,27)(H,28,29)/t16-,17-,19+,20-/m1/s1
InChIKeyVAXQPOSRJVZBNW-IZBJGVDFSA-N
MW473.55 g/mol
LogP3.72
Rot. Bonds6

About (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100888023) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100888023
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C23H27N3O6S/c1-11(2)18-16-9-10-17(18)20(23(28)29)19(16)21(27)24-14-5-7-15(8-6-14)33(30,31)26-22-12(3)13(4)25-32-22/h5-8,16-17,19-20,26H,9-10H2,1-4H3,(H,24,27)(H,28,29)/t16-,17-,19+,20-/m1/s1
InChIKeyVAXQPOSRJVZBNW-IZBJGVDFSA-N
XLogP3.72
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299411
3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379010
(1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299553
(1R,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706397
trans-(1R,2R)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 1272859
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640067
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
2-N,6-N-bis[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4119855
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 100888023) is (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VAXQPOSRJVZBNW-IZBJGVDFSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-11(2)18-16-9-10-17(18)20(23(28)29)19(16)21(27)24-14-5-7-15(8-6-14)33(30,31)26-22-12(3)13(4)25-32-22/h5-8,16-17,19-20,26H,9-10H2,1-4H3,(H,24,27)(H,28,29)/t16-,17-,19+,20-/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100888023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).