4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride

C23H33ClN2O2S — CID 67228465

IUPAC4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
SMILESCCCN1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2CC1.Cl
InChIInChI=1S/C23H32N2O2S.ClH/c1-5-14-25-15-12-18-6-9-21(17-19(18)13-16-25)24-28(26,27)22-10-7-20(8-11-22)23(2,3)4;/h6-11,17,24H,5,12-16H2,1-4H3;1H
InChIKeyFILMBUBMKIFFBV-UHFFFAOYSA-N
MW437.05 g/mol
LogP5.02
Rot. Bonds5

About 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride

4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride (PubChem CID 67228465) has the molecular formula C23H33ClN2O2S and a molecular weight of 437.05 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
PubChem CID67228465
Molecular FormulaC23H33ClN2O2S
Molecular Weight437.05 g/mol
Exact Mass436.20
IUPAC Name4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
SMILESCCCN1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2CC1.Cl
InChIInChI=1S/C23H32N2O2S.ClH/c1-5-14-25-15-12-18-6-9-21(17-19(18)13-16-25)24-28(26,27)22-10-7-20(8-11-22)23(2,3)4;/h6-11,17,24H,5,12-16H2,1-4H3;1H
InChIKeyFILMBUBMKIFFBV-UHFFFAOYSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.05
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67228370
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 67228760
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 67228824
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
4-tert-butyl-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 43955729
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide
CID 46882350
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride (CID 67228465) is 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride is CCCN1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2CC1.Cl.
What is the InChIKey of 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride?
The InChIKey is FILMBUBMKIFFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S.ClH/c1-5-14-25-15-12-18-6-9-21(17-19(18)13-16-25)24-28(26,27)22-10-7-20(8-11-22)23(2,3)4;/h6-11,17,24H,5,12-16H2,1-4H3;1H.
What are the key properties of 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride?
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride has a molecular weight of 437.05 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67228465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).