2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

C34H42N4O5S — CID 54408889

IUPAC2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(CN3CCC(NS(=O)(=O)c4ccc(C)cc4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C34H42N4O5S/c1-4-34(5-2,33(40)41)23-32(39)36-29-10-6-8-26(22-29)14-15-27-9-7-11-30(35-27)24-38-20-18-28(19-21-38)37-44(42,43)31-16-12-25(3)13-17-31/h6-17,22,28,37H,4-5,18-21,23-24H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyVSRYSXITLPMHNS-UHFFFAOYSA-N
MW618.80 g/mol
LogP5.72
Rot. Bonds13

About 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (PubChem CID 54408889) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
PubChem CID54408889
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Name2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(CN3CCC(NS(=O)(=O)c4ccc(C)cc4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C34H42N4O5S/c1-4-34(5-2,33(40)41)23-32(39)36-29-10-6-8-26(22-29)14-15-27-9-7-11-30(35-27)24-38-20-18-28(19-21-38)37-44(42,43)31-16-12-25(3)13-17-31/h6-17,22,28,37H,4-5,18-21,23-24H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyVSRYSXITLPMHNS-UHFFFAOYSA-N
XLogP5.72
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 19772238
4-[(4-methylphenyl)sulfonylamino]-N-phenylpiperidine-1-carboxamide
CID 46380328
tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)
CID 10189773
4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
CID 67877820
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092
4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
CID 67877844
4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 54092237
N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 25041633
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide
CID 63625036
2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 88502593
2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid
CID 67877925

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (CID 54408889) is 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(CN3CCC(NS(=O)(=O)c4ccc(C)cc4)CC3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The InChIKey is VSRYSXITLPMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-4-34(5-2,33(40)41)23-32(39)36-29-10-6-8-26(22-29)14-15-27-9-7-11-30(35-27)24-38-20-18-28(19-21-38)37-44(42,43)31-16-12-25(3)13-17-31/h6-17,22,28,37H,4-5,18-21,23-24H2,1-3H3,(H,36,39)(H,40,41).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid has a molecular weight of 618.80 g/mol, XLogP of 5.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[2-[6-[[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]methyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54408889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).