4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide

C16H17F2N3O2S — CID 91437193

IUPAC4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide
SMILESCn1c(C#N)ccc1-c1c(F)cc(CCCCS(N)(=O)=O)cc1F
InChIInChI=1S/C16H17F2N3O2S/c1-21-12(10-19)5-6-15(21)16-13(17)8-11(9-14(16)18)4-2-3-7-24(20,22)23/h5-6,8-9H,2-4,7H2,1H3,(H2,20,22,23)
InChIKeyVXQADKIQJDCKON-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.45
Rot. Bonds6

About 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide

4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide (PubChem CID 91437193) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide
PubChem CID91437193
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide
SMILESCn1c(C#N)ccc1-c1c(F)cc(CCCCS(N)(=O)=O)cc1F
InChIInChI=1S/C16H17F2N3O2S/c1-21-12(10-19)5-6-15(21)16-13(17)8-11(9-14(16)18)4-2-3-7-24(20,22)23/h5-6,8-9H,2-4,7H2,1H3,(H2,20,22,23)
InChIKeyVXQADKIQJDCKON-UHFFFAOYSA-N
XLogP2.45
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide?
The IUPAC name of 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide (CID 91437193) is 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide?
The canonical SMILES for 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide is Cn1c(C#N)ccc1-c1c(F)cc(CCCCS(N)(=O)=O)cc1F.
What is the InChIKey of 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide?
The InChIKey is VXQADKIQJDCKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-21-12(10-19)5-6-15(21)16-13(17)8-11(9-14(16)18)4-2-3-7-24(20,22)23/h5-6,8-9H,2-4,7H2,1H3,(H2,20,22,23).
What are the key properties of 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide?
4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide has a molecular weight of 353.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyano-1-methylpyrrol-2-yl)-3,5-difluorophenyl]butane-1-sulfonamide is sourced from PubChem (CID 91437193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).