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

C24H25ClN2O2S — CID 10216820

IUPAC4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-17-15-23(9-10-24(17)19-3-6-21(25)7-4-19)30(28,29)26-22-8-5-18-11-13-27(2)14-12-20(18)16-22/h3-10,15-16,26H,11-14H2,1-2H3
InChIKeyUAJYHPWCBGWDNL-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.15
Rot. Bonds4

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

4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide (PubChem CID 10216820) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
PubChem CID10216820
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-17-15-23(9-10-24(17)19-3-6-21(25)7-4-19)30(28,29)26-22-8-5-18-11-13-27(2)14-12-20(18)16-22/h3-10,15-16,26H,11-14H2,1-2H3
InChIKeyUAJYHPWCBGWDNL-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide (CID 10216820) is 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
The InChIKey is UAJYHPWCBGWDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-17-15-23(9-10-24(17)19-3-6-21(25)7-4-19)30(28,29)26-22-8-5-18-11-13-27(2)14-12-20(18)16-22/h3-10,15-16,26H,11-14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide has a molecular weight of 441.00 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 10216820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).