5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C35H30F6N8O5S2 — CID 160887791

IUPAC5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(N)(=O)=O)cc2)cc1C.NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17F3N4O2S.C17H13F3N4O3S/c1-11-3-4-13(9-12(11)2)16-10-17(18(19,20)21)23-25(16)15-7-5-14(6-8-15)24-28(22,26)27;18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(21)25)24(23-15)12-5-7-13(8-6-12)28(22,26)27/h3-10,24H,1-2H3,(H2,22,26,27);1-9H,(H2,21,25)(H2,22,26,27)
InChIKeySNWGDSBQYZQOQP-UHFFFAOYSA-N
MW820.80 g/mol
LogP6.09
Rot. Bonds8

About 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide

5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 160887791) has the molecular formula C35H30F6N8O5S2 and a molecular weight of 820.80 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID160887791
Molecular FormulaC35H30F6N8O5S2
Molecular Weight820.80 g/mol
Exact Mass820.17
IUPAC Name5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(N)(=O)=O)cc2)cc1C.NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17F3N4O2S.C17H13F3N4O3S/c1-11-3-4-13(9-12(11)2)16-10-17(18(19,20)21)23-25(16)15-7-5-14(6-8-15)24-28(22,26)27;18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(21)25)24(23-15)12-5-7-13(8-6-12)28(22,26)27/h3-10,24H,1-2H3,(H2,22,26,27);1-9H,(H2,21,25)(H2,22,26,27)
InChIKeySNWGDSBQYZQOQP-UHFFFAOYSA-N
XLogP6.09
TPSA211.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.80
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 160887791) is 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(N)(=O)=O)cc2)cc1C.NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is SNWGDSBQYZQOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S.C17H13F3N4O3S/c1-11-3-4-13(9-12(11)2)16-10-17(18(19,20)21)23-25(16)15-7-5-14(6-8-15)24-28(22,26)27;18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(21)25)24(23-15)12-5-7-13(8-6-12)28(22,26)27/h3-10,24H,1-2H3,(H2,22,26,27);1-9H,(H2,21,25)(H2,22,26,27).
What are the key properties of 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 820.80 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole;4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 160887791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).