2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide

C22H22FN3O2S — CID 90313929

IUPAC2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccc(N)nc3)c(F)c2)CCC1
InChIInChI=1S/C22H22FN3O2S/c1-22(11-4-12-22)26-29(27,28)20-6-3-2-5-18(20)15-7-9-17(19(23)13-15)16-8-10-21(24)25-14-16/h2-3,5-10,13-14,26H,4,11-12H2,1H3,(H2,24,25)
InChIKeyMXUGRSAPZKWIDO-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.36
Rot. Bonds5

About 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide

2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide (PubChem CID 90313929) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide
PubChem CID90313929
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccc(N)nc3)c(F)c2)CCC1
InChIInChI=1S/C22H22FN3O2S/c1-22(11-4-12-22)26-29(27,28)20-6-3-2-5-18(20)15-7-9-17(19(23)13-15)16-8-10-21(24)25-14-16/h2-3,5-10,13-14,26H,4,11-12H2,1H3,(H2,24,25)
InChIKeyMXUGRSAPZKWIDO-UHFFFAOYSA-N
XLogP4.36
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide (CID 90313929) is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccc(N)nc3)c(F)c2)CCC1.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
The InChIKey is MXUGRSAPZKWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-22(11-4-12-22)26-29(27,28)20-6-3-2-5-18(20)15-7-9-17(19(23)13-15)16-8-10-21(24)25-14-16/h2-3,5-10,13-14,26H,4,11-12H2,1H3,(H2,24,25).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide has a molecular weight of 411.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide is sourced from PubChem (CID 90313929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).