(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

C15H21NO4S — CID 124799858

IUPAC(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(OC)cc1)C2
InChIInChI=1S/C15H21NO4S/c1-3-20-15-11-4-9-14(15)16(10-11)21(17,18)13-7-5-12(19-2)6-8-13/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t11-,14+,15+/m0/s1
InChIKeySCGASPFGFHRCPW-NILFDRSVSA-N
MW311.40 g/mol
LogP1.88
Rot. Bonds5

About (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 124799858) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID124799858
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(OC)cc1)C2
InChIInChI=1S/C15H21NO4S/c1-3-20-15-11-4-9-14(15)16(10-11)21(17,18)13-7-5-12(19-2)6-8-13/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t11-,14+,15+/m0/s1
InChIKeySCGASPFGFHRCPW-NILFDRSVSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124816029
(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124547473
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
CID 114683611
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124797789
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (CID 124799858) is (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(OC)cc1)C2.
What is the InChIKey of (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is SCGASPFGFHRCPW-NILFDRSVSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15-11-4-9-14(15)16(10-11)21(17,18)13-7-5-12(19-2)6-8-13/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t11-,14+,15+/m0/s1.
What are the key properties of (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 311.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124799858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).