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

C22H25ClN4O2S — CID 122188530

IUPAC5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H25ClN4O2S/c1-16-21(22(23)26(2)25-16)30(28,29)24-14-7-15-27-19-10-5-3-8-17(19)12-13-18-9-4-6-11-20(18)27/h3-6,8-11,24H,7,12-15H2,1-2H3
InChIKeyKBIGNMBTPFGMHQ-UHFFFAOYSA-N
MW444.99 g/mol
LogP3.99
Rot. Bonds6

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

5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 122188530) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID122188530
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H25ClN4O2S/c1-16-21(22(23)26(2)25-16)30(28,29)24-14-7-15-27-19-10-5-3-8-17(19)12-13-18-9-4-6-11-20(18)27/h3-6,8-11,24H,7,12-15H2,1-2H3
InChIKeyKBIGNMBTPFGMHQ-UHFFFAOYSA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 122188530) is 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is KBIGNMBTPFGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-16-21(22(23)26(2)25-16)30(28,29)24-14-7-15-27-19-10-5-3-8-17(19)12-13-18-9-4-6-11-20(18)27/h3-6,8-11,24H,7,12-15H2,1-2H3.
What are the key properties of 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide?
5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 444.99 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 122188530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).