N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide

C23H28N4O2S — CID 71468041

IUPACN-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide
SMILESCN1CCCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-26-12-6-9-20-11-10-19(15-25-30(28,29)21-16-24-27(2)17-21)13-22(20)23(26)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,16-17,23,25H,6,9,12,14-15H2,1-2H3
InChIKeyJYEQQYVSFJYCJD-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.06
Rot. Bonds6

About N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide

N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 71468041) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID71468041
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide
SMILESCN1CCCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-26-12-6-9-20-11-10-19(15-25-30(28,29)21-16-24-27(2)17-21)13-22(20)23(26)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,16-17,23,25H,6,9,12,14-15H2,1-2H3
InChIKeyJYEQQYVSFJYCJD-UHFFFAOYSA-N
XLogP3.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide with MolForge

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Related Compounds

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N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 55030523
N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide
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1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane
CID 90792425
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CID 57467304
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
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N-[(2-bromophenyl)methyl]-1-methylpyrazole-4-sulfonamide
CID 62049706
1-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrazole-4-sulfonamide
CID 47034943
N-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 127377679
N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-methylpyrazole-4-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide (CID 71468041) is N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide is CN1CCCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccccc1.
What is the InChIKey of N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is JYEQQYVSFJYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-26-12-6-9-20-11-10-19(15-25-30(28,29)21-16-24-27(2)17-21)13-22(20)23(26)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,16-17,23,25H,6,9,12,14-15H2,1-2H3.
What are the key properties of N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide?
N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 424.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 71468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).