N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide

C13H12F3N5O2S — CID 167806443

IUPACN-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2cnn(CCN)c2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O2S/c14-13(15,16)12-5-11(2-1-9(12)6-18)24(22,23)20-10-7-19-21(8-10)4-3-17/h1-2,5,7-8,20H,3-4,17H2
InChIKeyVQPLPQUZEQNVLY-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.53
Rot. Bonds5

About N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide

N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 167806443) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide
PubChem CID167806443
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC NameN-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2cnn(CCN)c2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O2S/c14-13(15,16)12-5-11(2-1-9(12)6-18)24(22,23)20-10-7-19-21(8-10)4-3-17/h1-2,5,7-8,20H,3-4,17H2
InChIKeyVQPLPQUZEQNVLY-UHFFFAOYSA-N
XLogP1.53
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
3-chloro-4-cyano-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 47309988
3-(aminomethyl)-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 63287880
1-(2-aminoethyl)-N-(3-fluorophenyl)pyrazole-4-sulfonamide
CID 106060565
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65484346
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335
N-(2-aminoethyl)-3-cyano-4-(trifluoromethyl)benzenesulfonamide
CID 120998831
3-bromo-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 71991658
4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
CID 19581868
1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
CID 106089376
1-(2-aminoethyl)-N-(1-benzothiophen-5-yl)pyrazole-4-sulfonamide
CID 106003518
3-cyano-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 63288126

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide (CID 167806443) is N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2cnn(CCN)c2)cc1C(F)(F)F.
What is the InChIKey of N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VQPLPQUZEQNVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c14-13(15,16)12-5-11(2-1-9(12)6-18)24(22,23)20-10-7-19-21(8-10)4-3-17/h1-2,5,7-8,20H,3-4,17H2.
What are the key properties of N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 359.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 167806443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).