4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide

C23H28N4O3S — CID 155552042

IUPAC4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CS(C)(=O)=O)nc3)cc12
InChIInChI=1S/C23H28N4O3S/c1-4-15(5-2)11-27-22-19-10-16(7-9-21(19)26-13-20(22)23(24)28)17-6-8-18(25-12-17)14-31(3,29)30/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H2,24,28)(H,26,27)
InChIKeyNOIZUISCJNBDFJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.79
Rot. Bonds9

About 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide

4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 155552042) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID155552042
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CS(C)(=O)=O)nc3)cc12
InChIInChI=1S/C23H28N4O3S/c1-4-15(5-2)11-27-22-19-10-16(7-9-21(19)26-13-20(22)23(24)28)17-6-8-18(25-12-17)14-31(3,29)30/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H2,24,28)(H,26,27)
InChIKeyNOIZUISCJNBDFJ-UHFFFAOYSA-N
XLogP3.79
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide (CID 155552042) is 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide is CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CS(C)(=O)=O)nc3)cc12.
What is the InChIKey of 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is NOIZUISCJNBDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-15(5-2)11-27-22-19-10-16(7-9-21(19)26-13-20(22)23(24)28)17-6-8-18(25-12-17)14-31(3,29)30/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H2,24,28)(H,26,27).
What are the key properties of 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide?
4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 155552042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).