3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide

C18H22N6O4S2 — CID 42283696

IUPAC3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C(C)(C)C)n1
InChIInChI=1S/C18H22N6O4S2/c1-18(2,3)16-15(12-24(4)21-16)30(27,28)22-13-6-8-14(9-7-13)29(25,26)23-17-19-10-5-11-20-17/h5-12,22H,1-4H3,(H,19,20,23)
InChIKeyVBRLFDSFLRBTGX-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.11
Rot. Bonds6

About 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide

3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide (PubChem CID 42283696) has the molecular formula C18H22N6O4S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide
PubChem CID42283696
Molecular FormulaC18H22N6O4S2
Molecular Weight450.55 g/mol
Exact Mass450.11
IUPAC Name3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C(C)(C)C)n1
InChIInChI=1S/C18H22N6O4S2/c1-18(2,3)16-15(12-24(4)21-16)30(27,28)22-13-6-8-14(9-7-13)29(25,26)23-17-19-10-5-11-20-17/h5-12,22H,1-4H3,(H,19,20,23)
InChIKeyVBRLFDSFLRBTGX-UHFFFAOYSA-N
XLogP2.11
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide (CID 42283696) is 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is VBRLFDSFLRBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S2/c1-18(2,3)16-15(12-24(4)21-16)30(27,28)22-13-6-8-14(9-7-13)29(25,26)23-17-19-10-5-11-20-17/h5-12,22H,1-4H3,(H,19,20,23).
What are the key properties of 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide?
3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 450.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 42283696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).