N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

C14H15N3O3S — CID 56994192

IUPACN-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1=CCN(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O3S/c1-2-21(19,20)16-13-6-7-17(14(13)18)10-12-5-3-4-11(8-12)9-15/h3-6,8,16H,2,7,10H2,1H3
InChIKeyPPZYRPBUAJAZSS-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.72
Rot. Bonds5

About N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (PubChem CID 56994192) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
PubChem CID56994192
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1=CCN(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O3S/c1-2-21(19,20)16-13-6-7-17(14(13)18)10-12-5-3-4-11(8-12)9-15/h3-6,8,16H,2,7,10H2,1H3
InChIKeyPPZYRPBUAJAZSS-UHFFFAOYSA-N
XLogP0.72
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (CID 56994192) is N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is CCS(=O)(=O)NC1=CCN(Cc2cccc(C#N)c2)C1=O.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The InChIKey is PPZYRPBUAJAZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-21(19,20)16-13-6-7-17(14(13)18)10-12-5-3-4-11(8-12)9-15/h3-6,8,16H,2,7,10H2,1H3.
What are the key properties of N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide has a molecular weight of 305.36 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is sourced from PubChem (CID 56994192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).