N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide

C21H21FN4O3S2 — CID 2470267

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(F)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H21FN4O3S2/c1-14-13-20(24-15(2)23-14)26-31(28,29)19-9-5-17(6-10-19)25-21(27)11-12-30-18-7-3-16(22)4-8-18/h3-10,13H,11-12H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeySUKRFVIOBVZTRB-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.15
Rot. Bonds8

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 2470267) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID2470267
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(F)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H21FN4O3S2/c1-14-13-20(24-15(2)23-14)26-31(28,29)19-9-5-17(6-10-19)25-21(27)11-12-30-18-7-3-16(22)4-8-18/h3-10,13H,11-12H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeySUKRFVIOBVZTRB-UHFFFAOYSA-N
XLogP4.15
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide (CID 2470267) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(F)cc3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is SUKRFVIOBVZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c1-14-13-20(24-15(2)23-14)26-31(28,29)19-9-5-17(6-10-19)25-21(27)11-12-30-18-7-3-16(22)4-8-18/h3-10,13H,11-12H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 460.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 2470267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).