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

C15H20ClNO4S — CID 154812049

IUPAC[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1c(Cl)cccc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C15H20ClNO4S/c1-11-13(16)3-2-4-14(11)22(19,20)17-7-12-5-6-21-10-15(12,8-17)9-18/h2-4,12,18H,5-10H2,1H3/t12-,15+/m0/s1
InChIKeyNCZDFRHUSWYQSK-SWLSCSKDSA-N
MW345.85 g/mol
LogP1.67
Rot. Bonds3

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

[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154812049) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154812049
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1c(Cl)cccc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C15H20ClNO4S/c1-11-13(16)3-2-4-14(11)22(19,20)17-7-12-5-6-21-10-15(12,8-17)9-18/h2-4,12,18H,5-10H2,1H3/t12-,15+/m0/s1
InChIKeyNCZDFRHUSWYQSK-SWLSCSKDSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
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
CID 154812306
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
2-[[4-(3-chloro-2-methylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072081
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354839
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide
CID 106299153
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
3-chloro-N-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-methylbenzenesulfonamide
CID 97066205
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154812049) is [(3aS,7aR)-2-(3-chloro-2-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-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is NCZDFRHUSWYQSK-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-11-13(16)3-2-4-14(11)22(19,20)17-7-12-5-6-21-10-15(12,8-17)9-18/h2-4,12,18H,5-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 345.85 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154812049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).