N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide

C22H19F4N3O4S2 — CID 46888095

IUPACN-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C22H19F4N3O4S2/c1-33-13-6-4-12(5-7-13)3-2-8-28-21(30)15-9-14(35(27,31)32)11-29-22(15)34-20-18(25)16(23)10-17(24)19(20)26/h4-7,9-11H,2-3,8H2,1H3,(H,28,30)(H2,27,31,32)
InChIKeyLQGBGIQOCRJGKR-UHFFFAOYSA-N
MW529.54 g/mol
LogP3.81
Rot. Bonds9

About N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide

N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (PubChem CID 46888095) has the molecular formula C22H19F4N3O4S2 and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
PubChem CID46888095
Molecular FormulaC22H19F4N3O4S2
Molecular Weight529.54 g/mol
Exact Mass529.08
IUPAC NameN-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C22H19F4N3O4S2/c1-33-13-6-4-12(5-7-13)3-2-8-28-21(30)15-9-14(35(27,31)32)11-29-22(15)34-20-18(25)16(23)10-17(24)19(20)26/h4-7,9-11H,2-3,8H2,1H3,(H,28,30)(H2,27,31,32)
InChIKeyLQGBGIQOCRJGKR-UHFFFAOYSA-N
XLogP3.81
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475063
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2093193
[2-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid
CID 46896783
2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 4840415
4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 45104339
2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
CID 45488255
5-(Aminosulfonyl)-2-[(3,4-difluorophenyl)thio]-N-(4-methoxybenzyl)nicotinamide
CID 46888059
6-[(3,4-Difluorophenyl)thio]-5-{[(4-methoxybenzyl)-amino]methyl}pyridine-3-sulfonamide
CID 46888136
N-[(3-methoxyphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153484
US10968172, ID # 19aa
CID 146503397
4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide
CID 45104443
4-methoxy-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 127039763

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (CID 46888095) is N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is COc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is LQGBGIQOCRJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4S2/c1-33-13-6-4-12(5-7-13)3-2-8-28-21(30)15-9-14(35(27,31)32)11-29-22(15)34-20-18(25)16(23)10-17(24)19(20)26/h4-7,9-11H,2-3,8H2,1H3,(H,28,30)(H2,27,31,32).
What are the key properties of N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)propyl]-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46888095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).