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

C15H19Cl2NO4S — CID 154811646

IUPAC[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1c(Cl)ccc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c1Cl
InChIInChI=1S/C15H19Cl2NO4S/c1-10-12(16)2-3-13(14(10)17)23(20,21)18-6-11-4-5-22-9-15(11,7-18)8-19/h2-3,11,19H,4-9H2,1H3/t11-,15+/m0/s1
InChIKeyIPPFUGICKDJMQO-XHDPSFHLSA-N
MW380.29 g/mol
LogP2.32
Rot. Bonds3

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

[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811646) has the molecular formula C15H19Cl2NO4S and a molecular weight of 380.29 g/mol. Its IUPAC name is [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811646
Molecular FormulaC15H19Cl2NO4S
Molecular Weight380.29 g/mol
Exact Mass379.04
IUPAC Name[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1c(Cl)ccc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c1Cl
InChIInChI=1S/C15H19Cl2NO4S/c1-10-12(16)2-3-13(14(10)17)23(20,21)18-6-11-4-5-22-9-15(11,7-18)8-19/h2-3,11,19H,4-9H2,1H3/t11-,15+/m0/s1
InChIKeyIPPFUGICKDJMQO-XHDPSFHLSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812049
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,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
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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
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
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 154812000
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
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[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811583

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811646) is [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is Cc1c(Cl)ccc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c1Cl.
What is the InChIKey of [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is IPPFUGICKDJMQO-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H19Cl2NO4S/c1-10-12(16)2-3-13(14(10)17)23(20,21)18-6-11-4-5-22-9-15(11,7-18)8-19/h2-3,11,19H,4-9H2,1H3/t11-,15+/m0/s1.
What are the key properties of [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 380.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).