2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide

C14H13F2N3O2S — CID 90902441

IUPAC2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide
SMILESCn1c(C#N)ccc1-c1cc(F)c(CCS(N)(=O)=O)cc1F
InChIInChI=1S/C14H13F2N3O2S/c1-19-10(8-17)2-3-14(19)11-7-12(15)9(6-13(11)16)4-5-22(18,20)21/h2-3,6-7H,4-5H2,1H3,(H2,18,20,21)
InChIKeyBDKOBPFIXIDTIX-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.67
Rot. Bonds4

About 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide

2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide (PubChem CID 90902441) has the molecular formula C14H13F2N3O2S and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide
PubChem CID90902441
Molecular FormulaC14H13F2N3O2S
Molecular Weight325.34 g/mol
Exact Mass325.07
IUPAC Name2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide
SMILESCn1c(C#N)ccc1-c1cc(F)c(CCS(N)(=O)=O)cc1F
InChIInChI=1S/C14H13F2N3O2S/c1-19-10(8-17)2-3-14(19)11-7-12(15)9(6-13(11)16)4-5-22(18,20)21/h2-3,6-7H,4-5H2,1H3,(H2,18,20,21)
InChIKeyBDKOBPFIXIDTIX-UHFFFAOYSA-N
XLogP1.67
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide?
The IUPAC name of 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide (CID 90902441) is 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide.
What is the SMILES notation for 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide?
The canonical SMILES for 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide is Cn1c(C#N)ccc1-c1cc(F)c(CCS(N)(=O)=O)cc1F.
What is the InChIKey of 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide?
The InChIKey is BDKOBPFIXIDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2S/c1-19-10(8-17)2-3-14(19)11-7-12(15)9(6-13(11)16)4-5-22(18,20)21/h2-3,6-7H,4-5H2,1H3,(H2,18,20,21).
What are the key properties of 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide?
2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide has a molecular weight of 325.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-1-methylpyrrol-2-yl)-2,5-difluorophenyl]ethanesulfonamide is sourced from PubChem (CID 90902441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).