6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

C20H27N5O5S — CID 50773074

IUPAC6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCCCNC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(C)(=O)=O)ccc3n2)CC1
InChIInChI=1S/C20H27N5O5S/c1-3-6-21-19(26)13-24-7-9-25(10-8-24)18-12-16(20(27)28)15-11-14(23-31(2,29)30)4-5-17(15)22-18/h4-5,11-12,23H,3,6-10,13H2,1-2H3,(H,21,26)(H,27,28)
InChIKeyLEXKHKJTQMIOSS-UHFFFAOYSA-N
MW449.53 g/mol
LogP0.95
Rot. Bonds8

About 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50773074) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID50773074
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCCCNC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(C)(=O)=O)ccc3n2)CC1
InChIInChI=1S/C20H27N5O5S/c1-3-6-21-19(26)13-24-7-9-25(10-8-24)18-12-16(20(27)28)15-11-14(23-31(2,29)30)4-5-17(15)22-18/h4-5,11-12,23H,3,6-10,13H2,1-2H3,(H,21,26)(H,27,28)
InChIKeyLEXKHKJTQMIOSS-UHFFFAOYSA-N
XLogP0.95
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50773074) is 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is CCCNC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(C)(=O)=O)ccc3n2)CC1.
What is the InChIKey of 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is LEXKHKJTQMIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-3-6-21-19(26)13-24-7-9-25(10-8-24)18-12-16(20(27)28)15-11-14(23-31(2,29)30)4-5-17(15)22-18/h4-5,11-12,23H,3,6-10,13H2,1-2H3,(H,21,26)(H,27,28).
What are the key properties of 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?
6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methanesulfonamido)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50773074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).