(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C27H29NO4S — CID 143266196

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C27H29NO4S/c1-19(2)32-26-14-13-22(33(3,30)31)17-25(26)27(29)28-16-15-24(20-9-5-4-6-10-20)23-12-8-7-11-21(23)18-28/h4-14,17,19,24H,15-16,18H2,1-3H3
InChIKeyMAFAJJQVDQYERD-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.06
Rot. Bonds5

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 143266196) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID143266196
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C27H29NO4S/c1-19(2)32-26-14-13-22(33(3,30)31)17-25(26)27(29)28-16-15-24(20-9-5-4-6-10-20)23-12-8-7-11-21(23)18-28/h4-14,17,19,24H,15-16,18H2,1-3H3
InChIKeyMAFAJJQVDQYERD-UHFFFAOYSA-N
XLogP5.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 143266196) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2ccccc2)c2ccccc2C1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is MAFAJJQVDQYERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-19(2)32-26-14-13-22(33(3,30)31)17-25(26)27(29)28-16-15-24(20-9-5-4-6-10-20)23-12-8-7-11-21(23)18-28/h4-14,17,19,24H,15-16,18H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 463.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 143266196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).