N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide

C22H25FN4O2S — CID 123533967

IUPACN-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC(Cc2ccc(F)cc2)c2ccc3c(c2)CNCCC3)c1
InChIInChI=1S/C22H25FN4O2S/c1-27-14-22(25-15-27)30(28,29)26-21(11-16-4-8-20(23)9-5-16)18-7-6-17-3-2-10-24-13-19(17)12-18/h4-9,12,14-15,21,24,26H,2-3,10-11,13H2,1H3
InChIKeyMDQIXSPLXCRZMM-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide

N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 123533967) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID123533967
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC(Cc2ccc(F)cc2)c2ccc3c(c2)CNCCC3)c1
InChIInChI=1S/C22H25FN4O2S/c1-27-14-22(25-15-27)30(28,29)26-21(11-16-4-8-20(23)9-5-16)18-7-6-17-3-2-10-24-13-19(17)12-18/h4-9,12,14-15,21,24,26H,2-3,10-11,13H2,1H3
InChIKeyMDQIXSPLXCRZMM-UHFFFAOYSA-N
XLogP2.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]ethanesulfonamide
CID 123581917
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-methylimidazole-4-sulfonamide;hydrochloride
CID 120724092
N-(4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 46897919
N-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 138673315
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
CID 62374094
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 146127624
N-[1-(3,5-dimethylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 138041253
1-methyl-N-(1-piperidin-4-ylethyl)imidazole-4-sulfonamide
CID 62373780
8-ethyl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 75366017
1-methyl-N-[1-phenyl-2-(triazol-2-yl)ethyl]imidazole-4-sulfonamide
CID 121176568
N-[(4-fluorophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 43079812
N-(4-amino-2-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 62375279

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide (CID 123533967) is N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC(Cc2ccc(F)cc2)c2ccc3c(c2)CNCCC3)c1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is MDQIXSPLXCRZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-27-14-22(25-15-27)30(28,29)26-21(11-16-4-8-20(23)9-5-16)18-7-6-17-3-2-10-24-13-19(17)12-18/h4-9,12,14-15,21,24,26H,2-3,10-11,13H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 428.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 123533967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).