4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid

C14H15N3O4S — CID 177323636

IUPAC4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)cc1S(=O)(=O)N1CCc2cnccc2C1
InChIInChI=1S/C14H15N3O4S/c1-9-13(6-12(16-9)14(18)19)22(20,21)17-5-3-10-7-15-4-2-11(10)8-17/h2,4,6-7,16H,3,5,8H2,1H3,(H,18,19)
InChIKeyJGRMIRAEYCNSAQ-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.16
Rot. Bonds3

About 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid

4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 177323636) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID177323636
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)cc1S(=O)(=O)N1CCc2cnccc2C1
InChIInChI=1S/C14H15N3O4S/c1-9-13(6-12(16-9)14(18)19)22(20,21)17-5-3-10-7-15-4-2-11(10)8-17/h2,4,6-7,16H,3,5,8H2,1H3,(H,18,19)
InChIKeyJGRMIRAEYCNSAQ-UHFFFAOYSA-N
XLogP1.16
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid (CID 177323636) is 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)cc1S(=O)(=O)N1CCc2cnccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JGRMIRAEYCNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9-13(6-12(16-9)14(18)19)22(20,21)17-5-3-10-7-15-4-2-11(10)8-17/h2,4,6-7,16H,3,5,8H2,1H3,(H,18,19).
What are the key properties of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid?
4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 177323636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).