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

C22H29FN4O4S2 — CID 118526917

IUPACN-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide
SMILESCS(=O)(=O)N1CCC(Nc2ccc(S(=O)(=O)N(Cc3ccc(F)cc3)C3CCC3)nc2)CC1
InChIInChI=1S/C22H29FN4O4S2/c1-32(28,29)26-13-11-19(12-14-26)25-20-9-10-22(24-15-20)33(30,31)27(21-3-2-4-21)16-17-5-7-18(23)8-6-17/h5-10,15,19,21,25H,2-4,11-14,16H2,1H3
InChIKeyPITYJVASMCPJKD-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.80
Rot. Bonds8

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

N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide (PubChem CID 118526917) has the molecular formula C22H29FN4O4S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide
PubChem CID118526917
Molecular FormulaC22H29FN4O4S2
Molecular Weight496.63 g/mol
Exact Mass496.16
IUPAC NameN-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide
SMILESCS(=O)(=O)N1CCC(Nc2ccc(S(=O)(=O)N(Cc3ccc(F)cc3)C3CCC3)nc2)CC1
InChIInChI=1S/C22H29FN4O4S2/c1-32(28,29)26-13-11-19(12-14-26)25-20-9-10-22(24-15-20)33(30,31)27(21-3-2-4-21)16-17-5-7-18(23)8-6-17/h5-10,15,19,21,25H,2-4,11-14,16H2,1H3
InChIKeyPITYJVASMCPJKD-UHFFFAOYSA-N
XLogP2.80
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The IUPAC name of N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide (CID 118526917) is N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide.
What is the SMILES notation for N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The canonical SMILES for N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide is CS(=O)(=O)N1CCC(Nc2ccc(S(=O)(=O)N(Cc3ccc(F)cc3)C3CCC3)nc2)CC1.
What is the InChIKey of N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The InChIKey is PITYJVASMCPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4S2/c1-32(28,29)26-13-11-19(12-14-26)25-20-9-10-22(24-15-20)33(30,31)27(21-3-2-4-21)16-17-5-7-18(23)8-6-17/h5-10,15,19,21,25H,2-4,11-14,16H2,1H3.
What are the key properties of N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide has a molecular weight of 496.63 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[(4-fluorophenyl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-2-sulfonamide is sourced from PubChem (CID 118526917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).