(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

C20H23N3O6S — CID 98299411

IUPAC(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
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)cc2)c1C
InChIInChI=1S/C20H23N3O6S/c1-10-11(2)22-29-19(10)23-30(27,28)15-7-5-14(6-8-15)21-18(24)16-12-3-4-13(9-12)17(16)20(25)26/h5-8,12-13,16-17,23H,3-4,9H2,1-2H3,(H,21,24)(H,25,26)/t12-,13-,16-,17-/m0/s1
InChIKeySNRYLPODDSFWEC-PYTWLRIVSA-N
MW433.49 g/mol
LogP2.78
Rot. Bonds6

About (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

(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 (PubChem CID 98299411) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98299411
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name(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
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)cc2)c1C
InChIInChI=1S/C20H23N3O6S/c1-10-11(2)22-29-19(10)23-30(27,28)15-7-5-14(6-8-15)21-18(24)16-12-3-4-13(9-12)17(16)20(25)26/h5-8,12-13,16-17,23H,3-4,9H2,1-2H3,(H,21,24)(H,25,26)/t12-,13-,16-,17-/m0/s1
InChIKeySNRYLPODDSFWEC-PYTWLRIVSA-N
XLogP2.78
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
trans-(1R,2R)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 1272859
(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299736
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623
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
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725
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]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640067
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 19225858
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519639

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)cc2)c1C.
What is the InChIKey of (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?
The InChIKey is SNRYLPODDSFWEC-PYTWLRIVSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-10-11(2)22-29-19(10)23-30(27,28)15-7-5-14(6-8-15)21-18(24)16-12-3-4-13(9-12)17(16)20(25)26/h5-8,12-13,16-17,23H,3-4,9H2,1-2H3,(H,21,24)(H,25,26)/t12-,13-,16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98299411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).