3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide

C26H31N3O5S — CID 93204250

IUPAC3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
SMILESCCOc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1
InChIInChI=1S/C26H31N3O5S/c1-5-34-24-9-7-6-8-23(24)28(4)35(32,33)19-10-11-22-20(13-19)25(30)21(14-27-22)26(31)29-15-17(2)12-18(3)16-29/h6-11,13-14,17-18H,5,12,15-16H2,1-4H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyWDSLBWWQYXHHCN-ROUUACIJSA-N
MW497.62 g/mol
LogP3.87
Rot. Bonds6

About 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide

3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide (PubChem CID 93204250) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
PubChem CID93204250
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
SMILESCCOc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1
InChIInChI=1S/C26H31N3O5S/c1-5-34-24-9-7-6-8-23(24)28(4)35(32,33)19-10-11-22-20(13-19)25(30)21(14-27-22)26(31)29-15-17(2)12-18(3)16-29/h6-11,13-14,17-18H,5,12,15-16H2,1-4H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyWDSLBWWQYXHHCN-ROUUACIJSA-N
XLogP3.87
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide (CID 93204250) is 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide is CCOc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1.
What is the InChIKey of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is WDSLBWWQYXHHCN-ROUUACIJSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-5-34-24-9-7-6-8-23(24)28(4)35(32,33)19-10-11-22-20(13-19)25(30)21(14-27-22)26(31)29-15-17(2)12-18(3)16-29/h6-11,13-14,17-18H,5,12,15-16H2,1-4H3,(H,27,30)/t17-,18-/m0/s1.
What are the key properties of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 497.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(2-ethoxyphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 93204250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).