N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C26H18F6N4O4S2 — CID 2742772

IUPACN-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1C
InChIInChI=1S/C26H18F6N4O4S2/c1-14-3-6-17(11-15(14)2)36-23(13-19(33-36)16-4-7-18(8-5-16)39-26(30,31)32)35-42(37,38)24-10-9-21(41-24)20-12-22(40-34-20)25(27,28)29/h3-13,35H,1-2H3
InChIKeyGUOAZTODHCHNFR-UHFFFAOYSA-N
MW628.58 g/mol
LogP7.59
Rot. Bonds7

About N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 2742772) has the molecular formula C26H18F6N4O4S2 and a molecular weight of 628.58 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID2742772
Molecular FormulaC26H18F6N4O4S2
Molecular Weight628.58 g/mol
Exact Mass628.07
IUPAC NameN-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1C
InChIInChI=1S/C26H18F6N4O4S2/c1-14-3-6-17(11-15(14)2)36-23(13-19(33-36)16-4-7-18(8-5-16)39-26(30,31)32)35-42(37,38)24-10-9-21(41-24)20-12-22(40-34-20)25(27,28)29/h3-13,35H,1-2H3
InChIKeyGUOAZTODHCHNFR-UHFFFAOYSA-N
XLogP7.59
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 2742772) is N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is GUOAZTODHCHNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N4O4S2/c1-14-3-6-17(11-15(14)2)36-23(13-19(33-36)16-4-7-18(8-5-16)39-26(30,31)32)35-42(37,38)24-10-9-21(41-24)20-12-22(40-34-20)25(27,28)29/h3-13,35H,1-2H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 628.58 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 2742772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).