5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid

C15H18ClNO6S — CID 154811374

IUPAC5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1Cl
InChIInChI=1S/C15H18ClNO6S/c16-13-2-1-11(5-12(13)14(19)20)24(21,22)17-6-10-3-4-23-9-15(10,7-17)8-18/h1-2,5,10,18H,3-4,6-9H2,(H,19,20)/t10-,15+/m0/s1
InChIKeySNNQTPHMSHSSDW-ZUZCIYMTSA-N
MW375.83 g/mol
LogP1.06
Rot. Bonds4

About 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid

5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid (PubChem CID 154811374) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
PubChem CID154811374
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1Cl
InChIInChI=1S/C15H18ClNO6S/c16-13-2-1-11(5-12(13)14(19)20)24(21,22)17-6-10-3-4-23-9-15(10,7-17)8-18/h1-2,5,10,18H,3-4,6-9H2,(H,19,20)/t10-,15+/m0/s1
InChIKeySNNQTPHMSHSSDW-ZUZCIYMTSA-N
XLogP1.06
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid with MolForge

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Related Compounds

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CID 154811646
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2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
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CID 154811623
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
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CID 163318598
[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812306
2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid
CID 146133649
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-3-(2-chlorophenyl)propan-1-one
CID 154811986
1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 137337224

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid (CID 154811374) is 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1Cl.
What is the InChIKey of 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid?
The InChIKey is SNNQTPHMSHSSDW-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c16-13-2-1-11(5-12(13)14(19)20)24(21,22)17-6-10-3-4-23-9-15(10,7-17)8-18/h1-2,5,10,18H,3-4,6-9H2,(H,19,20)/t10-,15+/m0/s1.
What are the key properties of 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid?
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid has a molecular weight of 375.83 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid is sourced from PubChem (CID 154811374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).