N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H17ClF4N4O3S — CID 20595241

IUPACN-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(Cl)c1
InChIInChI=1S/C27H17ClF4N4O3S/c28-19-11-17(18-7-3-4-8-24(18)40(33,38)39)9-10-21(19)34-26(37)23-14-25(27(30,31)32)35-36(23)22-13-16-6-2-1-5-15(16)12-20(22)29/h1-14H,(H,34,37)(H2,33,38,39)
InChIKeyHEXKOLRWKIZVAX-UHFFFAOYSA-N
MW588.97 g/mol
LogP6.40
Rot. Bonds5

About N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 20595241) has the molecular formula C27H17ClF4N4O3S and a molecular weight of 588.97 g/mol. Its IUPAC name is N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID20595241
Molecular FormulaC27H17ClF4N4O3S
Molecular Weight588.97 g/mol
Exact Mass588.06
IUPAC NameN-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(Cl)c1
InChIInChI=1S/C27H17ClF4N4O3S/c28-19-11-17(18-7-3-4-8-24(18)40(33,38)39)9-10-21(19)34-26(37)23-14-25(27(30,31)32)35-36(23)22-13-16-6-2-1-5-15(16)12-20(22)29/h1-14H,(H,34,37)(H2,33,38,39)
InChIKeyHEXKOLRWKIZVAX-UHFFFAOYSA-N
XLogP6.40
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 20595241) is N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HEXKOLRWKIZVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N4O3S/c28-19-11-17(18-7-3-4-8-24(18)40(33,38)39)9-10-21(19)34-26(37)23-14-25(27(30,31)32)35-36(23)22-13-16-6-2-1-5-15(16)12-20(22)29/h1-14H,(H,34,37)(H2,33,38,39).
What are the key properties of N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 588.97 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 20595241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).