(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole

C27H29NO3S — CID 45277505

IUPAC(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](C(c4ccccc4)c4ccccc4)OCC[C@@H]32)cc1
InChIInChI=1S/C27H29NO3S/c1-20-12-14-23(15-13-20)32(29,30)28-18-16-24-25(28)17-19-31-27(24)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3/t24-,25-,27+/m0/s1
InChIKeyUMMZQXJXANXBGI-OHSXHVKISA-N
MW447.60 g/mol
LogP5.00
Rot. Bonds5

About (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole

(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole (PubChem CID 45277505) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole
PubChem CID45277505
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](C(c4ccccc4)c4ccccc4)OCC[C@@H]32)cc1
InChIInChI=1S/C27H29NO3S/c1-20-12-14-23(15-13-20)32(29,30)28-18-16-24-25(28)17-19-31-27(24)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3/t24-,25-,27+/m0/s1
InChIKeyUMMZQXJXANXBGI-OHSXHVKISA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole with MolForge

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Related Compounds

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CID 6979389
2-benzhydryl-1-(3-methylphenyl)sulfonylazetidine
CID 70612205
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CID 13108226
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CID 46707965
(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
CID 71734664
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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole?
The IUPAC name of (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole (CID 45277505) is (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole.
What is the SMILES notation for (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole?
The canonical SMILES for (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](C(c4ccccc4)c4ccccc4)OCC[C@@H]32)cc1.
What is the InChIKey of (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole?
The InChIKey is UMMZQXJXANXBGI-OHSXHVKISA-N. The full InChI is InChI=1S/C27H29NO3S/c1-20-12-14-23(15-13-20)32(29,30)28-18-16-24-25(28)17-19-31-27(24)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3/t24-,25-,27+/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole?
(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole has a molecular weight of 447.60 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole is sourced from PubChem (CID 45277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).