4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide

C25H31N3O2S — CID 161412061

IUPAC4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide
SMILESCCCS(=O)CCc1ccc2ncc(C(=O)NC(C)(C)C)c(Nc3ccccc3)c2c1
InChIInChI=1S/C25H31N3O2S/c1-5-14-31(30)15-13-18-11-12-22-20(16-18)23(27-19-9-7-6-8-10-19)21(17-26-22)24(29)28-25(2,3)4/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySBEGRAJNYFZUQW-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.21
Rot. Bonds8

About 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide

4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide (PubChem CID 161412061) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide
PubChem CID161412061
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide
SMILESCCCS(=O)CCc1ccc2ncc(C(=O)NC(C)(C)C)c(Nc3ccccc3)c2c1
InChIInChI=1S/C25H31N3O2S/c1-5-14-31(30)15-13-18-11-12-22-20(16-18)23(27-19-9-7-6-8-10-19)21(17-26-22)24(29)28-25(2,3)4/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySBEGRAJNYFZUQW-UHFFFAOYSA-N
XLogP5.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Quinoline-3-carboxylic acid adamantan-1-ylamide
CID 12042753
4-(3-Cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11406358
3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-(pyridin-4-yl)benzamide
CID 21865580
N-(3,5-dichloropyridin-4-yl)-3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 21865620
N-(4-(methylsulfonyl)phenyl)-3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 21865627
(E)-N-isopropyl-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 22083784
2-methylsulfonyl-N-quinolin-5-ylbenzamide
CID 2474595
4-amino-N-quinolin-5-ylbenzamide
CID 6490171
N-(3-acetamidophenyl)quinoline-8-carboxamide
CID 9206616
N-[2-(2-fluorophenyl)ethyl]quinoline-8-carboxamide
CID 9508170
3-Butyryl-4-(2-methylphenylamino)quinoline
CID 10380322
N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 10391315

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide?
The IUPAC name of 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide (CID 161412061) is 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide is CCCS(=O)CCc1ccc2ncc(C(=O)NC(C)(C)C)c(Nc3ccccc3)c2c1.
What is the InChIKey of 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide?
The InChIKey is SBEGRAJNYFZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-14-31(30)15-13-18-11-12-22-20(16-18)23(27-19-9-7-6-8-10-19)21(17-26-22)24(29)28-25(2,3)4/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide?
4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-tert-butyl-6-(2-propylsulfinylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 161412061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).