[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C19H29NO4S — CID 137336326

IUPAC[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCCCCCc1ccc(S(=O)(=O)N2C[C@@H]3COCC[C@]3(CO)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-2-3-4-5-16-6-8-18(9-7-16)25(22,23)20-12-17-13-24-11-10-19(17,14-20)15-21/h6-9,17,21H,2-5,10-15H2,1H3/t17-,19-/m1/s1
InChIKeyCHTKIMRLWCLGBP-IEBWSBKVSA-N
MW367.51 g/mol
LogP2.44
Rot. Bonds7

About [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137336326) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137336326
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCCCCCc1ccc(S(=O)(=O)N2C[C@@H]3COCC[C@]3(CO)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-2-3-4-5-16-6-8-18(9-7-16)25(22,23)20-12-17-13-24-11-10-19(17,14-20)15-21/h6-9,17,21H,2-5,10-15H2,1H3/t17-,19-/m1/s1
InChIKeyCHTKIMRLWCLGBP-IEBWSBKVSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162630093
[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345027
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
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
[1-(4-butylphenyl)sulfonyl-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137336937
2-[4-(4-hexylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84558276
6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
CID 163318598
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3777515
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
CID 67670447
(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420502
1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
CID 166643379

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137336326) is [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is CCCCCc1ccc(S(=O)(=O)N2C[C@@H]3COCC[C@]3(CO)C2)cc1.
What is the InChIKey of [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is CHTKIMRLWCLGBP-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-2-3-4-5-16-6-8-18(9-7-16)25(22,23)20-12-17-13-24-11-10-19(17,14-20)15-21/h6-9,17,21H,2-5,10-15H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 367.51 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137336326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).