N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide

C31H30ClF3N4O5S2 — CID 67921124

IUPACN-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
SMILESCCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIInChI=1S/C31H30ClF3N4O5S2/c1-2-3-10-26-24(29(37-46(43,44)31(33,34)35)39(36-26)27-11-6-5-9-25(27)32)19-20-13-15-21(16-14-20)23-8-4-7-12-28(23)45(41,42)38-30(40)22-17-18-22/h4-9,11-16,22,37H,2-3,10,17-19H2,1H3,(H,38,40)
InChIKeyXQSUITJYJHITSG-UHFFFAOYSA-N
MW695.19 g/mol
LogP6.60
Rot. Bonds12

About N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide

N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide (PubChem CID 67921124) has the molecular formula C31H30ClF3N4O5S2 and a molecular weight of 695.19 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
PubChem CID67921124
Molecular FormulaC31H30ClF3N4O5S2
Molecular Weight695.19 g/mol
Exact Mass694.13
IUPAC NameN-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
SMILESCCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIInChI=1S/C31H30ClF3N4O5S2/c1-2-3-10-26-24(29(37-46(43,44)31(33,34)35)39(36-26)27-11-6-5-9-25(27)32)19-20-13-15-21(16-14-20)23-8-4-7-12-28(23)45(41,42)38-30(40)22-17-18-22/h4-9,11-16,22,37H,2-3,10,17-19H2,1H3,(H,38,40)
InChIKeyXQSUITJYJHITSG-UHFFFAOYSA-N
XLogP6.60
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.19
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide (CID 67921124) is N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide is CCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
The InChIKey is XQSUITJYJHITSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N4O5S2/c1-2-3-10-26-24(29(37-46(43,44)31(33,34)35)39(36-26)27-11-6-5-9-25(27)32)19-20-13-15-21(16-14-20)23-8-4-7-12-28(23)45(41,42)38-30(40)22-17-18-22/h4-9,11-16,22,37H,2-3,10,17-19H2,1H3,(H,38,40).
What are the key properties of N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide has a molecular weight of 695.19 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 67921124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).