4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide

C26H28ClFN2O3S — CID 44536366

IUPAC4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
SMILESCC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1F)CCN(C)CC2
InChIInChI=1S/C26H28ClFN2O3S/c1-17(2)33-25-16-21-11-13-30(3)12-10-20(21)15-24(25)29-34(31,32)26-9-6-19(14-23(26)28)18-4-7-22(27)8-5-18/h4-9,14-17,29H,10-13H2,1-3H3
InChIKeyVLADTGIAPXLRHM-UHFFFAOYSA-N
MW503.04 g/mol
LogP5.76
Rot. Bonds6

About 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide

4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide (PubChem CID 44536366) has the molecular formula C26H28ClFN2O3S and a molecular weight of 503.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
PubChem CID44536366
Molecular FormulaC26H28ClFN2O3S
Molecular Weight503.04 g/mol
Exact Mass502.15
IUPAC Name4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
SMILESCC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1F)CCN(C)CC2
InChIInChI=1S/C26H28ClFN2O3S/c1-17(2)33-25-16-21-11-13-30(3)12-10-20(21)15-24(25)29-34(31,32)26-9-6-19(14-23(26)28)18-4-7-22(27)8-5-18/h4-9,14-17,29H,10-13H2,1-3H3
InChIKeyVLADTGIAPXLRHM-UHFFFAOYSA-N
XLogP5.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide (CID 44536366) is 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide is CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1F)CCN(C)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide?
The InChIKey is VLADTGIAPXLRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3S/c1-17(2)33-25-16-21-11-13-30(3)12-10-20(21)15-24(25)29-34(31,32)26-9-6-19(14-23(26)28)18-4-7-22(27)8-5-18/h4-9,14-17,29H,10-13H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide?
4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide has a molecular weight of 503.04 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 44536366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).