N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C18H11F6N5O2S — CID 39837620

IUPACN-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1cnn(-c2ccccc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C18H11F6N5O2S/c19-17(20,21)11-5-12(18(22,23)24)7-13(6-11)32(30,31)28-14-3-1-2-4-15(14)29-16(26)10(8-25)9-27-29/h1-7,9,28H,26H2
InChIKeyNILSNGSRVOVNRC-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.16
Rot. Bonds4

About N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 39837620) has the molecular formula C18H11F6N5O2S and a molecular weight of 475.37 g/mol. Its IUPAC name is N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID39837620
Molecular FormulaC18H11F6N5O2S
Molecular Weight475.37 g/mol
Exact Mass475.05
IUPAC NameN-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1cnn(-c2ccccc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C18H11F6N5O2S/c19-17(20,21)11-5-12(18(22,23)24)7-13(6-11)32(30,31)28-14-3-1-2-4-15(14)29-16(26)10(8-25)9-27-29/h1-7,9,28H,26H2
InChIKeyNILSNGSRVOVNRC-UHFFFAOYSA-N
XLogP4.16
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 39837620) is N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is N#Cc1cnn(-c2ccccc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N.
What is the InChIKey of N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is NILSNGSRVOVNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N5O2S/c19-17(20,21)11-5-12(18(22,23)24)7-13(6-11)32(30,31)28-14-3-1-2-4-15(14)29-16(26)10(8-25)9-27-29/h1-7,9,28H,26H2.
What are the key properties of N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 475.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 39837620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).