N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide

C22H31FN4O4S2 — CID 118527011

IUPACN-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide
SMILESCC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)22-9-8-21(14-24-22)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20,25H,10-13,15-16H2,1-3H3
InChIKeyCNKFWFSIESISPH-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.90
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide

N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide (PubChem CID 118527011) has the molecular formula C22H31FN4O4S2 and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide
PubChem CID118527011
Molecular FormulaC22H31FN4O4S2
Molecular Weight498.65 g/mol
Exact Mass498.18
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide
SMILESCC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)22-9-8-21(14-24-22)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20,25H,10-13,15-16H2,1-3H3
InChIKeyCNKFWFSIESISPH-UHFFFAOYSA-N
XLogP2.90
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide (CID 118527011) is N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide is CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The InChIKey is CNKFWFSIESISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)22-9-8-21(14-24-22)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20,25H,10-13,15-16H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide has a molecular weight of 498.65 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide is sourced from PubChem (CID 118527011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).