4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide

C25H34N2O2S — CID 46882302

IUPAC4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIInChI=1S/C25H34N2O2S/c1-2-3-6-20-9-13-25(14-10-20)30(28,29)26-23-12-11-21-15-17-27(18-16-22(21)19-23)24-7-4-5-8-24/h9-14,19,24,26H,2-8,15-18H2,1H3
InChIKeyXKLUUIKSEPOBCP-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.17
Rot. Bonds7

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

4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide (PubChem CID 46882302) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
PubChem CID46882302
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIInChI=1S/C25H34N2O2S/c1-2-3-6-20-9-13-25(14-10-20)30(28,29)26-23-12-11-21-15-17-27(18-16-22(21)19-23)24-7-4-5-8-24/h9-14,19,24,26H,2-8,15-18H2,1H3
InChIKeyXKLUUIKSEPOBCP-UHFFFAOYSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide (CID 46882302) is 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1.
What is the InChIKey of 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
The InChIKey is XKLUUIKSEPOBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-2-3-6-20-9-13-25(14-10-20)30(28,29)26-23-12-11-21-15-17-27(18-16-22(21)19-23)24-7-4-5-8-24/h9-14,19,24,26H,2-8,15-18H2,1H3.
What are the key properties of 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide?
4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide has a molecular weight of 426.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 46882302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).