4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

C20H21F2N5O3S — CID 166161977

IUPAC4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)OC3CC3)cn2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C20H21F2N5O3S/c1-23-31(28,29)15-6-7-17(16(9-15)18-11-27(2)12-25-18)26-19-8-3-13(10-24-19)20(21,22)30-14-4-5-14/h3,6-12,14,23H,4-5H2,1-2H3,(H,24,26)
InChIKeyGTDKPYUHGIVAPJ-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.36
Rot. Bonds8

About 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (PubChem CID 166161977) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
PubChem CID166161977
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)OC3CC3)cn2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C20H21F2N5O3S/c1-23-31(28,29)15-6-7-17(16(9-15)18-11-27(2)12-25-18)26-19-8-3-13(10-24-19)20(21,22)30-14-4-5-14/h3,6-12,14,23H,4-5H2,1-2H3,(H,24,26)
InChIKeyGTDKPYUHGIVAPJ-UHFFFAOYSA-N
XLogP3.36
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (CID 166161977) is 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)OC3CC3)cn2)c(-c2cn(C)cn2)c1.
What is the InChIKey of 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The InChIKey is GTDKPYUHGIVAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-23-31(28,29)15-6-7-17(16(9-15)18-11-27(2)12-25-18)26-19-8-3-13(10-24-19)20(21,22)30-14-4-5-14/h3,6-12,14,23H,4-5H2,1-2H3,(H,24,26).
What are the key properties of 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide has a molecular weight of 449.48 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 166161977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).