4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane

C18H23N3O4S — CID 143040290

IUPAC4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
SMILESCC.Cn1cc(C#N)c(-c2ccc(CCNS(C)(=O)=O)cc2)c1C(=O)O
InChIInChI=1S/C16H17N3O4S.C2H6/c1-19-10-13(9-17)14(15(19)16(20)21)12-5-3-11(4-6-12)7-8-18-24(2,22)23;1-2/h3-6,10,18H,7-8H2,1-2H3,(H,20,21);1-2H3
InChIKeySQQJZGYRQCHVBP-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.38
Rot. Bonds6

About 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane

4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane (PubChem CID 143040290) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
PubChem CID143040290
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
SMILESCC.Cn1cc(C#N)c(-c2ccc(CCNS(C)(=O)=O)cc2)c1C(=O)O
InChIInChI=1S/C16H17N3O4S.C2H6/c1-19-10-13(9-17)14(15(19)16(20)21)12-5-3-11(4-6-12)7-8-18-24(2,22)23;1-2/h3-6,10,18H,7-8H2,1-2H3,(H,20,21);1-2H3
InChIKeySQQJZGYRQCHVBP-UHFFFAOYSA-N
XLogP2.38
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
The IUPAC name of 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane (CID 143040290) is 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane is CC.Cn1cc(C#N)c(-c2ccc(CCNS(C)(=O)=O)cc2)c1C(=O)O.
What is the InChIKey of 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
The InChIKey is SQQJZGYRQCHVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.C2H6/c1-19-10-13(9-17)14(15(19)16(20)21)12-5-3-11(4-6-12)7-8-18-24(2,22)23;1-2/h3-6,10,18H,7-8H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane has a molecular weight of 377.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 143040290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).