(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C18H19NO4S — CID 95633379

IUPAC(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)[C@@H]2Cc3ccccc32)c1
InChIInChI=1S/C18H19NO4S/c1-24(21,22)10-9-23-15-7-4-6-14(12-15)19-18(20)17-11-13-5-2-3-8-16(13)17/h2-8,12,17H,9-11H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyCRGABAVIRINNQK-QGZVFWFLSA-N
MW345.42 g/mol
LogP2.39
Rot. Bonds6

About (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 95633379) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound Name(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID95633379
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)[C@@H]2Cc3ccccc32)c1
InChIInChI=1S/C18H19NO4S/c1-24(21,22)10-9-23-15-7-4-6-14(12-15)19-18(20)17-11-13-5-2-3-8-16(13)17/h2-8,12,17H,9-11H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyCRGABAVIRINNQK-QGZVFWFLSA-N
XLogP2.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

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Related Compounds

(1S)-N-[3-(2-methylsulfonylethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 52512198
N-[3-(2-methylsulfonylethoxy)phenyl]piperidine-2-carboxamide
CID 119312153
N-(3-acetylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64857039
N-[4-(2-aminoethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396655
1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616101
N-[3-(2-methylsulfonylethoxy)phenyl]-2-phenylsulfanylacetamide
CID 47091982
2-amino-3-methyl-N-[3-(2-methylsulfonylethoxy)phenyl]pentanamide
CID 119763991
3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride
CID 120610173
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(2-methylsulfonylethoxy)phenyl]acetamide
CID 47091971
N-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261026
1-[3-(2-methylsulfonylethoxy)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95299403
1-[1-(2-methylphenyl)ethyl]-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616401

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 95633379) is (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CS(=O)(=O)CCOc1cccc(NC(=O)[C@@H]2Cc3ccccc32)c1.
What is the InChIKey of (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is CRGABAVIRINNQK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-24(21,22)10-9-23-15-7-4-6-14(12-15)19-18(20)17-11-13-5-2-3-8-16(13)17/h2-8,12,17H,9-11H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
(7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[3-(2-methylsulfonylethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 95633379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).