4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H16F3N3O2S — CID 10692761

IUPAC4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)18-11-17(14-5-4-12-2-1-3-13(12)10-14)25(24-18)15-6-8-16(9-7-15)28(23,26)27/h4-11H,1-3H2,(H2,23,26,27)
InChIKeyPBMQINHMSIZXSH-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.69
Rot. Bonds3

About 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10692761) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10692761
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)18-11-17(14-5-4-12-2-1-3-13(12)10-14)25(24-18)15-6-8-16(9-7-15)28(23,26)27/h4-11H,1-3H2,(H2,23,26,27)
InChIKeyPBMQINHMSIZXSH-UHFFFAOYSA-N
XLogP3.69
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10692761) is 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PBMQINHMSIZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c20-19(21,22)18-11-17(14-5-4-12-2-1-3-13(12)10-14)25(24-18)15-6-8-16(9-7-15)28(23,26)27/h4-11H,1-3H2,(H2,23,26,27).
What are the key properties of 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 407.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10692761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).