(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C17H19NO3S2 — CID 97352542

IUPAC(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCSc1ccc(S(=O)(=O)N2CCC[C@H](O)c3ccccc32)cc1
InChIInChI=1S/C17H19NO3S2/c1-22-13-8-10-14(11-9-13)23(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3/t17-/m0/s1
InChIKeyAGDSFVQEFBNRDS-KRWDZBQOSA-N
MW349.48 g/mol
LogP3.43
Rot. Bonds3

About (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol

(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 97352542) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID97352542
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCSc1ccc(S(=O)(=O)N2CCC[C@H](O)c3ccccc32)cc1
InChIInChI=1S/C17H19NO3S2/c1-22-13-8-10-14(11-9-13)23(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3/t17-/m0/s1
InChIKeyAGDSFVQEFBNRDS-KRWDZBQOSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 97352542) is (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol is CSc1ccc(S(=O)(=O)N2CCC[C@H](O)c3ccccc32)cc1.
What is the InChIKey of (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is AGDSFVQEFBNRDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-22-13-8-10-14(11-9-13)23(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 349.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 97352542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).