N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride

C18H22ClF2N3O4S2 — CID 158955394

IUPACN-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)cc1F
InChIInChI=1S/C15H15F2N3O2S.C3H7ClO2S/c1-3-6-23(21,22)19-14-8-12(16)11(7-13(14)17)15-5-4-10(9-18)20(15)2;1-2-3-7(4,5)6/h4-5,7-8,19H,3,6H2,1-2H3;2-3H2,1H3
InChIKeyJLYBDMYXOILZMC-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.96
Rot. Bonds7

About N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride

N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride (PubChem CID 158955394) has the molecular formula C18H22ClF2N3O4S2 and a molecular weight of 481.97 g/mol. Its IUPAC name is N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride.

Molecular Properties

Compound NameN-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride
PubChem CID158955394
Molecular FormulaC18H22ClF2N3O4S2
Molecular Weight481.97 g/mol
Exact Mass481.07
IUPAC NameN-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)cc1F
InChIInChI=1S/C15H15F2N3O2S.C3H7ClO2S/c1-3-6-23(21,22)19-14-8-12(16)11(7-13(14)17)15-5-4-10(9-18)20(15)2;1-2-3-7(4,5)6/h4-5,7-8,19H,3,6H2,1-2H3;2-3H2,1H3
InChIKeyJLYBDMYXOILZMC-UHFFFAOYSA-N
XLogP3.96
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide
CID 90902441
N-(4-chloro-2-fluorophenyl)propane-1-sulfonamide
CID 60640735
N-(2-fluoro-5-methylphenyl)propane-1-sulfonamide
CID 60641408
4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide
CID 91437193
N-(2-fluorophenyl)propane-1-sulfonamide
CID 60640812
5-(1-ethylsulfonyl-7-fluoro-2,3-dihydroindol-5-yl)-1-methylpyrrole-2-carbonitrile
CID 25003909
5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 90718539
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)propane-1-sulfonamide
CID 110361846
N-(2,4-difluoro-5-nitrophenyl)propane-1-sulfonamide
CID 60731623
2-(methylamino)-N-(2,4,5-trifluorophenyl)ethanesulfonamide
CID 62809009
N-(2,6-diethylphenyl)-3-fluoro-4-(propylsulfonylamino)benzenesulfonamide
CID 75435489

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride?
The IUPAC name of N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride (CID 158955394) is N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride.
What is the SMILES notation for N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride?
The canonical SMILES for N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride is CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)cc1F.
What is the InChIKey of N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride?
The InChIKey is JLYBDMYXOILZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2S.C3H7ClO2S/c1-3-6-23(21,22)19-14-8-12(16)11(7-13(14)17)15-5-4-10(9-18)20(15)2;1-2-3-7(4,5)6/h4-5,7-8,19H,3,6H2,1-2H3;2-3H2,1H3.
What are the key properties of N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride?
N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride has a molecular weight of 481.97 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride is sourced from PubChem (CID 158955394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).