N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C23H28N4O2S — CID 122188535

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H28N4O2S/c1-17-23(18(2)26(3)25-17)30(28,29)24-15-8-16-27-21-11-6-4-9-19(21)13-14-20-10-5-7-12-22(20)27/h4-7,9-12,24H,8,13-16H2,1-3H3
InChIKeyCORVFOCXDFQJNL-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.64
Rot. Bonds6

About N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 122188535) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID122188535
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H28N4O2S/c1-17-23(18(2)26(3)25-17)30(28,29)24-15-8-16-27-21-11-6-4-9-19(21)13-14-20-10-5-7-12-22(20)27/h4-7,9-12,24H,8,13-16H2,1-3H3
InChIKeyCORVFOCXDFQJNL-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethyl-N-[3-(3-methylpyrazol-1-yl)propyl]pyrazole-4-sulfonamide
CID 22207301
1,3,5-trimethyl-N-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 62658927
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 166592682
1,3,5-trimethyl-N-(7-oxooctyl)pyrazole-4-sulfonamide
CID 126821597
1,3,5-trimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684327
7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid
CID 43241419
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22207448
N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 65033281
N-[(2R)-2-hydroxy-2-phenylpropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 97065266
1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
CID 72920988

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 122188535) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is CORVFOCXDFQJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-23(18(2)26(3)25-17)30(28,29)24-15-8-16-27-21-11-6-4-9-19(21)13-14-20-10-5-7-12-22(20)27/h4-7,9-12,24H,8,13-16H2,1-3H3.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 424.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 122188535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).