methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate

C16H20N2O5S — CID 134933596

IUPACmethyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2ccc(C)cc2)=CN1C(C)=O
InChIInChI=1S/C16H20N2O5S/c1-11-4-7-14(8-5-11)24(21,22)17-13-6-9-15(16(20)23-3)18(10-13)12(2)19/h4-5,7-8,10,15,17H,6,9H2,1-3H3
InChIKeyBSBSGTCZEUTTEI-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.30
Rot. Bonds4

About methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate

methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate (PubChem CID 134933596) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate
PubChem CID134933596
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2ccc(C)cc2)=CN1C(C)=O
InChIInChI=1S/C16H20N2O5S/c1-11-4-7-14(8-5-11)24(21,22)17-13-6-9-15(16(20)23-3)18(10-13)12(2)19/h4-5,7-8,10,15,17H,6,9H2,1-3H3
InChIKeyBSBSGTCZEUTTEI-UHFFFAOYSA-N
XLogP1.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16241850
Ac-Ala-Lys(Tos)-Ala-OMe
CID 52947635
methyl (2S)-1-[(3R,4R)-4-[(4-methylphenyl)sulfonylamino]piperidin-3-yl]pyrrolidine-2-carboxylate
CID 145952562
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
Tos-N(allyl)bAla-Val-Leu-D-Gly(allyl)-OMe
CID 101056887
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
CID 14754574
methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15937223
methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate
CID 27682234
methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101053018
p-Toluene-sulfonyl-l-isoleucyl-glycine ethyl ester
CID 129662151

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate (CID 134933596) is methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate is COC(=O)C1CCC(NS(=O)(=O)c2ccc(C)cc2)=CN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is BSBSGTCZEUTTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-11-4-7-14(8-5-11)24(21,22)17-13-6-9-15(16(20)23-3)18(10-13)12(2)19/h4-5,7-8,10,15,17H,6,9H2,1-3H3.
What are the key properties of methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate?
methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-5-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 134933596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).