N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide

C22H31FN4O4S2 — CID 86277915

IUPACN-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide
SMILESCC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1
InChIInChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)
InChIKeyAUXZRHVPMQIECB-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.90
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide

N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide (PubChem CID 86277915) 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)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide
PubChem CID86277915
Molecular FormulaC22H31FN4O4S2
Molecular Weight498.65 g/mol
Exact Mass498.18
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide
SMILESCC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1
InChIInChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)
InChIKeyAUXZRHVPMQIECB-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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Related Compounds

US10450297, Example 50
CID 57584772
1-[(4-Methylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 735815
2-(3-(Trifluoromethyl)anilino)pyridine-3-Sulfonamide
CID 902072
1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
1-(Phenylsulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 44237012
Arylsulfonylpiperazine, 39
CID 44237031
4-Methyl-N-pyridin-2-YL-benzenesulfonamide
CID 402911
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Arylsulfonylpiperazine, 7
CID 44237015
Arylsulfonylpiperazine, 8
CID 44237016
Arylsulfonylpiperazine, 9
CID 44237017
Arylsulfonylpiperazine, 11
CID 44237018

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide (CID 86277915) is N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide is CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide?
The InChIKey is AUXZRHVPMQIECB-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)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide?
N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-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)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide is sourced from PubChem (CID 86277915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).