(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

C27H29NO2S — CID 132533100

IUPAC(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(CCc4ccccc4)C[C@@H]2Cc2ccccc23)cc1
InChIInChI=1S/C27H29NO2S/c1-21-11-13-25(14-12-21)31(29,30)28-18-17-27(16-15-22-7-3-2-4-8-22)20-24(28)19-23-9-5-6-10-26(23)27/h2-14,24H,15-20H2,1H3/t24-,27-/m0/s1
InChIKeyVSOWWLGLUCRBQE-IGKIAQTJSA-N
MW431.60 g/mol
LogP5.28
Rot. Bonds5

About (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene (PubChem CID 132533100) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
PubChem CID132533100
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(CCc4ccccc4)C[C@@H]2Cc2ccccc23)cc1
InChIInChI=1S/C27H29NO2S/c1-21-11-13-25(14-12-21)31(29,30)28-18-17-27(16-15-22-7-3-2-4-8-22)20-24(28)19-23-9-5-6-10-26(23)27/h2-14,24H,15-20H2,1H3/t24-,27-/m0/s1
InChIKeyVSOWWLGLUCRBQE-IGKIAQTJSA-N
XLogP5.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinoline
CID 57155076
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The IUPAC name of (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene (CID 132533100) is (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene is Cc1ccc(S(=O)(=O)N2CC[C@@]3(CCc4ccccc4)C[C@@H]2Cc2ccccc23)cc1.
What is the InChIKey of (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The InChIKey is VSOWWLGLUCRBQE-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-21-11-13-25(14-12-21)31(29,30)28-18-17-27(16-15-22-7-3-2-4-8-22)20-24(28)19-23-9-5-6-10-26(23)27/h2-14,24H,15-20H2,1H3/t24-,27-/m0/s1.
What are the key properties of (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene has a molecular weight of 431.60 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 132533100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).