N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

C21H19F3N6O4S3 — CID 2813845

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)cc2)n1
InChIInChI=1S/C21H19F3N6O4S3/c1-12-10-13(2)26-20(25-12)29-36(31,32)15-6-4-14(5-7-15)28-37(33,34)19-9-8-17(35-19)16-11-18(21(22,23)24)30(3)27-16/h4-11,28H,1-3H3,(H,25,26,29)
InChIKeyRBJVIFZLJOYBLY-UHFFFAOYSA-N
MW572.62 g/mol
LogP4.18
Rot. Bonds7

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 2813845) has the molecular formula C21H19F3N6O4S3 and a molecular weight of 572.62 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID2813845
Molecular FormulaC21H19F3N6O4S3
Molecular Weight572.62 g/mol
Exact Mass572.06
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)cc2)n1
InChIInChI=1S/C21H19F3N6O4S3/c1-12-10-13(2)26-20(25-12)29-36(31,32)15-6-4-14(5-7-15)28-37(33,34)19-9-8-17(35-19)16-11-18(21(22,23)24)30(3)27-16/h4-11,28H,1-3H3,(H,25,26,29)
InChIKeyRBJVIFZLJOYBLY-UHFFFAOYSA-N
XLogP4.18
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (CID 2813845) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is RBJVIFZLJOYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O4S3/c1-12-10-13(2)26-20(25-12)29-36(31,32)15-6-4-14(5-7-15)28-37(33,34)19-9-8-17(35-19)16-11-18(21(22,23)24)30(3)27-16/h4-11,28H,1-3H3,(H,25,26,29).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 572.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 2813845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).