(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

C16H21NO3S — CID 15305261

IUPAC(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESC=C([C@H]1ON(C)[C@@H]2CCCC[C@H]12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-12(21(18,19)13-8-4-3-5-9-13)16-14-10-6-7-11-15(14)17(2)20-16/h3-5,8-9,14-16H,1,6-7,10-11H2,2H3/t14-,15+,16+/m0/s1
InChIKeyTWXNSYGRCCCXTN-ARFHVFGLSA-N
MW307.41 g/mol
LogP2.78
Rot. Bonds3

About (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole

(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (PubChem CID 15305261) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
PubChem CID15305261
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
SMILESC=C([C@H]1ON(C)[C@@H]2CCCC[C@H]12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-12(21(18,19)13-8-4-3-5-9-13)16-14-10-6-7-11-15(14)17(2)20-16/h3-5,8-9,14-16H,1,6-7,10-11H2,2H3/t14-,15+,16+/m0/s1
InChIKeyTWXNSYGRCCCXTN-ARFHVFGLSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The IUPAC name of (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole (CID 15305261) is (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole.
What is the SMILES notation for (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The canonical SMILES for (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is C=C([C@H]1ON(C)[C@@H]2CCCC[C@H]12)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
The InChIKey is TWXNSYGRCCCXTN-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(21(18,19)13-8-4-3-5-9-13)16-14-10-6-7-11-15(14)17(2)20-16/h3-5,8-9,14-16H,1,6-7,10-11H2,2H3/t14-,15+,16+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole?
(3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole has a molecular weight of 307.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-[1-(benzenesulfonyl)ethenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole is sourced from PubChem (CID 15305261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).