(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]

C21H23NO3S — CID 122389712

IUPAC(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]
SMILESCc1ccc(S(=O)(=O)N2CC=CC[C@]3(OCc4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C21H23NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-14-6-5-13-21(17(22)2)20-8-4-3-7-18(20)15-25-21/h3-12,17H,13-15H2,1-2H3/t17-,21-/m0/s1
InChIKeyHYTSQDWALJIBFH-UWJYYQICSA-N
MW369.49 g/mol
LogP3.76
Rot. Bonds2

About (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]

(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine] (PubChem CID 122389712) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine].

Molecular Properties

Compound Name(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]
PubChem CID122389712
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]
SMILESCc1ccc(S(=O)(=O)N2CC=CC[C@]3(OCc4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C21H23NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-14-6-5-13-21(17(22)2)20-8-4-3-7-18(20)15-25-21/h3-12,17H,13-15H2,1-2H3/t17-,21-/m0/s1
InChIKeyHYTSQDWALJIBFH-UWJYYQICSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene
CID 11405951
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CID 11472135
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinoline
CID 57155076
diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 138975475
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline
CID 166448631
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]?
The IUPAC name of (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine] (CID 122389712) is (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine].
What is the SMILES notation for (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]?
The canonical SMILES for (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine] is Cc1ccc(S(=O)(=O)N2CC=CC[C@]3(OCc4ccccc43)[C@@H]2C)cc1.
What is the InChIKey of (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]?
The InChIKey is HYTSQDWALJIBFH-UWJYYQICSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-14-6-5-13-21(17(22)2)20-8-4-3-7-18(20)15-25-21/h3-12,17H,13-15H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]?
(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine] has a molecular weight of 369.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine] is sourced from PubChem (CID 122389712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).