1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide

C17H21N5O2S — CID 16673855

IUPAC1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
SMILESCc1cc(NCCNS(=O)(=O)c2cn(C)nc2C)c2ccccc2n1
InChIInChI=1S/C17H21N5O2S/c1-12-10-16(14-6-4-5-7-15(14)20-12)18-8-9-19-25(23,24)17-11-22(3)21-13(17)2/h4-7,10-11,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyHKLUBQIRMWALSU-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.98
Rot. Bonds6

About 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide

1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide (PubChem CID 16673855) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
PubChem CID16673855
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
SMILESCc1cc(NCCNS(=O)(=O)c2cn(C)nc2C)c2ccccc2n1
InChIInChI=1S/C17H21N5O2S/c1-12-10-16(14-6-4-5-7-15(14)20-12)18-8-9-19-25(23,24)17-11-22(3)21-13(17)2/h4-7,10-11,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyHKLUBQIRMWALSU-UHFFFAOYSA-N
XLogP1.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide (CID 16673855) is 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide is Cc1cc(NCCNS(=O)(=O)c2cn(C)nc2C)c2ccccc2n1.
What is the InChIKey of 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
The InChIKey is HKLUBQIRMWALSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12-10-16(14-6-4-5-7-15(14)20-12)18-8-9-19-25(23,24)17-11-22(3)21-13(17)2/h4-7,10-11,19H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide has a molecular weight of 359.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[2-[(2-methylquinolin-4-yl)amino]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 16673855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).