N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C15H16ClF3N4O4S — CID 172896121

IUPACN-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccn(C3CNC3)n2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4O2S.C2HF3O2/c1-9-2-3-11(6-12(9)14)21(19,20)17-13-4-5-18(16-13)10-7-15-8-10;3-2(4,5)1(6)7/h2-6,10,15H,7-8H2,1H3,(H,16,17);(H,6,7)
InChIKeyCSIGMIZMXCZVEW-UHFFFAOYSA-N
MW440.83 g/mol
LogP2.42
Rot. Bonds4

About N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 172896121) has the molecular formula C15H16ClF3N4O4S and a molecular weight of 440.83 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID172896121
Molecular FormulaC15H16ClF3N4O4S
Molecular Weight440.83 g/mol
Exact Mass440.05
IUPAC NameN-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccn(C3CNC3)n2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4O2S.C2HF3O2/c1-9-2-3-11(6-12(9)14)21(19,20)17-13-4-5-18(16-13)10-7-15-8-10;3-2(4,5)1(6)7/h2-6,10,15H,7-8H2,1H3,(H,16,17);(H,6,7)
InChIKeyCSIGMIZMXCZVEW-UHFFFAOYSA-N
XLogP2.42
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
CID 136551728
3-chloro-4-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 25041271
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-chloro-4-methylbenzenesulfonamide
CID 3601933
5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054424
2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid
CID 166283566
2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
CID 138032173
5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 146421908
N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid
CID 167854147
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546

Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 172896121) is N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccn(C3CNC3)n2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CSIGMIZMXCZVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S.C2HF3O2/c1-9-2-3-11(6-12(9)14)21(19,20)17-13-4-5-18(16-13)10-7-15-8-10;3-2(4,5)1(6)7/h2-6,10,15H,7-8H2,1H3,(H,16,17);(H,6,7).
What are the key properties of N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.83 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)pyrazol-3-yl]-3-chloro-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172896121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).