4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide

C16H16FN3O2S — CID 90751437

IUPAC4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide
SMILESN#CCc1ccc(-c2ccc(S(=O)(=O)NCC3CC3)cc2F)[nH]1
InChIInChI=1S/C16H16FN3O2S/c17-15-9-13(23(21,22)19-10-11-1-2-11)4-5-14(15)16-6-3-12(20-16)7-8-18/h3-6,9,11,19-20H,1-2,7,10H2
InChIKeyXAENDXCCTOFNKP-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.58
Rot. Bonds6

About 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide

4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide (PubChem CID 90751437) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide
PubChem CID90751437
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide
SMILESN#CCc1ccc(-c2ccc(S(=O)(=O)NCC3CC3)cc2F)[nH]1
InChIInChI=1S/C16H16FN3O2S/c17-15-9-13(23(21,22)19-10-11-1-2-11)4-5-14(15)16-6-3-12(20-16)7-8-18/h3-6,9,11,19-20H,1-2,7,10H2
InChIKeyXAENDXCCTOFNKP-UHFFFAOYSA-N
XLogP2.58
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide (CID 90751437) is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide is N#CCc1ccc(-c2ccc(S(=O)(=O)NCC3CC3)cc2F)[nH]1.
What is the InChIKey of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide?
The InChIKey is XAENDXCCTOFNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-15-9-13(23(21,22)19-10-11-1-2-11)4-5-14(15)16-6-3-12(20-16)7-8-18/h3-6,9,11,19-20H,1-2,7,10H2.
What are the key properties of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide?
4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide has a molecular weight of 333.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-(cyclopropylmethyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 90751437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).