(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C18H19NO5S — CID 154811623

IUPAC(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[C@H]1CN(S(=O)(=O)c1ccc3ccccc3c1)C2
InChIInChI=1S/C18H19NO5S/c20-17(21)18-11-19(10-15(18)7-8-24-12-18)25(22,23)16-6-5-13-3-1-2-4-14(13)9-16/h1-6,9,15H,7-8,10-12H2,(H,20,21)/t15-,18+/m0/s1
InChIKeyPRHHLLSBAICRRW-MAUKXSAKSA-N
MW361.42 g/mol
LogP1.95
Rot. Bonds3

About (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811623) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811623
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[C@H]1CN(S(=O)(=O)c1ccc3ccccc3c1)C2
InChIInChI=1S/C18H19NO5S/c20-17(21)18-11-19(10-15(18)7-8-24-12-18)25(22,23)16-6-5-13-3-1-2-4-14(13)9-16/h1-6,9,15H,7-8,10-12H2,(H,20,21)/t15-,18+/m0/s1
InChIKeyPRHHLLSBAICRRW-MAUKXSAKSA-N
XLogP1.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658
(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 166273591
(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807422
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(2S,6S)-2,6-dimethyl-4-naphthalen-2-ylsulfonylmorpholine
CID 704067
(3aS,6aR)-2-(3-chloro-4-methoxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679435
(3aS,6aR)-2-(4-methyl-3-propan-2-yloxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070917
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
1-naphthalen-2-ylsulfonyl-4-phenylpiperidine
CID 4729267

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811623) is (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12COCC[C@H]1CN(S(=O)(=O)c1ccc3ccccc3c1)C2.
What is the InChIKey of (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PRHHLLSBAICRRW-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-17(21)18-11-19(10-15(18)7-8-24-12-18)25(22,23)16-6-5-13-3-1-2-4-14(13)9-16/h1-6,9,15H,7-8,10-12H2,(H,20,21)/t15-,18+/m0/s1.
What are the key properties of (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).