N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

C22H28ClF3N2O2S — CID 67228760

IUPACN-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCCC(C)CN1CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2CC1.Cl
InChIInChI=1S/C22H27F3N2O2S.ClH/c1-3-16(2)15-27-12-10-17-4-7-20(14-18(17)11-13-27)26-30(28,29)21-8-5-19(6-9-21)22(23,24)25;/h4-9,14,16,26H,3,10-13,15H2,1-2H3;1H
InChIKeyFHOXZOCPGKTLTQ-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.37
Rot. Bonds6

About N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 67228760) has the molecular formula C22H28ClF3N2O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID67228760
Molecular FormulaC22H28ClF3N2O2S
Molecular Weight476.99 g/mol
Exact Mass476.15
IUPAC NameN-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCCC(C)CN1CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2CC1.Cl
InChIInChI=1S/C22H27F3N2O2S.ClH/c1-3-16(2)15-27-12-10-17-4-7-20(14-18(17)11-13-27)26-30(28,29)21-8-5-19(6-9-21)22(23,24)25;/h4-9,14,16,26H,3,10-13,15H2,1-2H3;1H
InChIKeyFHOXZOCPGKTLTQ-UHFFFAOYSA-N
XLogP5.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67228370
N-[(4aS,10aS)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 68914587
N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 86626020
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
N-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606935
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 67228824
4-butyl-N-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide
CID 46882350
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 67228760) is N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is CCC(C)CN1CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2CC1.Cl.
What is the InChIKey of N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is FHOXZOCPGKTLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2S.ClH/c1-3-16(2)15-27-12-10-17-4-7-20(14-18(17)11-13-27)26-30(28,29)21-8-5-19(6-9-21)22(23,24)25;/h4-9,14,16,26H,3,10-13,15H2,1-2H3;1H.
What are the key properties of N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 476.99 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).