4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H22F3N5O2S — CID 174423321

IUPAC4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(C)c1cc(CN)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22F3N5O2S/c1-3-27(2)17-10-13(12-24)4-9-16(17)18-11-19(20(21,22)23)26-28(18)14-5-7-15(8-6-14)31(25,29)30/h4-11H,3,12,24H2,1-2H3,(H2,25,29,30)
InChIKeyBKPMMMCKJPGDPD-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.12
Rot. Bonds6

About 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 174423321) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID174423321
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(C)c1cc(CN)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22F3N5O2S/c1-3-27(2)17-10-13(12-24)4-9-16(17)18-11-19(20(21,22)23)26-28(18)14-5-7-15(8-6-14)31(25,29)30/h4-11H,3,12,24H2,1-2H3,(H2,25,29,30)
InChIKeyBKPMMMCKJPGDPD-UHFFFAOYSA-N
XLogP3.12
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 174423321) is 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCN(C)c1cc(CN)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is BKPMMMCKJPGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-3-27(2)17-10-13(12-24)4-9-16(17)18-11-19(20(21,22)23)26-28(18)14-5-7-15(8-6-14)31(25,29)30/h4-11H,3,12,24H2,1-2H3,(H2,25,29,30).
What are the key properties of 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 174423321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).