4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide

C25H30N2O2S2 — CID 46882350

IUPAC4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccs2)CC3)cc1
InChIInChI=1S/C25H30N2O2S2/c1-2-3-5-20-7-11-25(12-8-20)31(28,29)26-23-10-9-21-13-15-27(16-14-22(21)18-23)19-24-6-4-17-30-24/h4,6-12,17-18,26H,2-3,5,13-16,19H2,1H3
InChIKeyNCLAAFBKONZYBL-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.49
Rot. Bonds8

About 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide

4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide (PubChem CID 46882350) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide
PubChem CID46882350
Molecular FormulaC25H30N2O2S2
Molecular Weight454.66 g/mol
Exact Mass454.17
IUPAC Name4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccs2)CC3)cc1
InChIInChI=1S/C25H30N2O2S2/c1-2-3-5-20-7-11-25(12-8-20)31(28,29)26-23-10-9-21-13-15-27(16-14-22(21)18-23)19-24-6-4-17-30-24/h4,6-12,17-18,26H,2-3,5,13-16,19H2,1H3
InChIKeyNCLAAFBKONZYBL-UHFFFAOYSA-N
XLogP5.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
N-(4-butylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822486
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 67228760
N-(4-butylphenyl)-2,3-dihydro-1H-isoindole-5-sulfonamide;hydrochloride
CID 10126239
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025
N-anthracen-2-yl-4-pentylbenzenesulfonamide
CID 3844846
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
N-(4-bromo-3-fluorophenyl)-4-butylbenzenesulfonamide
CID 3568453

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide (CID 46882350) is 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccs2)CC3)cc1.
What is the InChIKey of 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide?
The InChIKey is NCLAAFBKONZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-2-3-5-20-7-11-25(12-8-20)31(28,29)26-23-10-9-21-13-15-27(16-14-22(21)18-23)19-24-6-4-17-30-24/h4,6-12,17-18,26H,2-3,5,13-16,19H2,1H3.
What are the key properties of 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide?
4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide has a molecular weight of 454.66 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide is sourced from PubChem (CID 46882350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).