(2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

C25H26ClNO4S — CID 11677182

IUPAC(2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccccc3Cl)cc1)CCN(C)CC2
InChIInChI=1S/C25H26ClNO4S/c1-27-13-11-18-15-23(31-2)24(16-19(18)12-14-27)32(29,30)20-9-7-17(8-10-20)25(28)21-5-3-4-6-22(21)26/h3-10,15-16,25,28H,11-14H2,1-2H3
InChIKeyVLCAHFGOPPUEDM-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.29
Rot. Bonds5

About (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

(2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (PubChem CID 11677182) has the molecular formula C25H26ClNO4S and a molecular weight of 472.01 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
PubChem CID11677182
Molecular FormulaC25H26ClNO4S
Molecular Weight472.01 g/mol
Exact Mass471.13
IUPAC Name(2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccccc3Cl)cc1)CCN(C)CC2
InChIInChI=1S/C25H26ClNO4S/c1-27-13-11-18-15-23(31-2)24(16-19(18)12-14-27)32(29,30)20-9-7-17(8-10-20)25(28)21-5-3-4-6-22(21)26/h3-10,15-16,25,28H,11-14H2,1-2H3
InChIKeyVLCAHFGOPPUEDM-UHFFFAOYSA-N
XLogP4.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The IUPAC name of (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (CID 11677182) is (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.
What is the SMILES notation for (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The canonical SMILES for (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is COc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccccc3Cl)cc1)CCN(C)CC2.
What is the InChIKey of (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The InChIKey is VLCAHFGOPPUEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4S/c1-27-13-11-18-15-23(31-2)24(16-19(18)12-14-27)32(29,30)20-9-7-17(8-10-20)25(28)21-5-3-4-6-22(21)26/h3-10,15-16,25,28H,11-14H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
(2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol has a molecular weight of 472.01 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 11677182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).