N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide

C18H13F6N3O2S — CID 53475435

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6N3O2S/c1-11-2-8-14(9-3-11)30(28,29)26-12-4-6-13(7-5-12)27-16(18(22,23)24)10-15(25-27)17(19,20)21/h2-10,26H,1H3
InChIKeyCVALMMCIOLXHDM-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.02
Rot. Bonds4

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 53475435) has the molecular formula C18H13F6N3O2S and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID53475435
Molecular FormulaC18H13F6N3O2S
Molecular Weight449.38 g/mol
Exact Mass449.06
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6N3O2S/c1-11-2-8-14(9-3-11)30(28,29)26-12-4-6-13(7-5-12)27-16(18(22,23)24)10-15(25-27)17(19,20)21/h2-10,26H,1H3
InChIKeyCVALMMCIOLXHDM-UHFFFAOYSA-N
XLogP5.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 53475435) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is CVALMMCIOLXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O2S/c1-11-2-8-14(9-3-11)30(28,29)26-12-4-6-13(7-5-12)27-16(18(22,23)24)10-15(25-27)17(19,20)21/h2-10,26H,1H3.
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 449.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53475435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).