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

C17H16F3N5O3S — CID 175707088

IUPAC2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide
SMILESCc1c(S(N)(=O)=O)ccc(Nc2ccc(OC(F)(F)F)cn2)c1-c1cn(C)cn1
InChIInChI=1S/C17H16F3N5O3S/c1-10-14(29(21,26)27)5-4-12(16(10)13-8-25(2)9-23-13)24-15-6-3-11(7-22-15)28-17(18,19)20/h3-9H,1-2H3,(H,22,24)(H2,21,26,27)
InChIKeyKVZXOAKPAMFHEJ-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.08
Rot. Bonds5

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

2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 175707088) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide
PubChem CID175707088
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide
SMILESCc1c(S(N)(=O)=O)ccc(Nc2ccc(OC(F)(F)F)cn2)c1-c1cn(C)cn1
InChIInChI=1S/C17H16F3N5O3S/c1-10-14(29(21,26)27)5-4-12(16(10)13-8-25(2)9-23-13)24-15-6-3-11(7-22-15)28-17(18,19)20/h3-9H,1-2H3,(H,22,24)(H2,21,26,27)
InChIKeyKVZXOAKPAMFHEJ-UHFFFAOYSA-N
XLogP3.08
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide (CID 175707088) is 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide is Cc1c(S(N)(=O)=O)ccc(Nc2ccc(OC(F)(F)F)cn2)c1-c1cn(C)cn1.
What is the InChIKey of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is KVZXOAKPAMFHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c1-10-14(29(21,26)27)5-4-12(16(10)13-8-25(2)9-23-13)24-15-6-3-11(7-22-15)28-17(18,19)20/h3-9H,1-2H3,(H,22,24)(H2,21,26,27).
What are the key properties of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide?
2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 427.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 175707088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).