ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate

C22H30N2O4S — CID 145238586

IUPACethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
SMILESCC.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccc(C)c(C2CC2)c1
InChIInChI=1S/C20H24N2O4S.C2H6/c1-4-27(24,25)22(13-17-9-8-16(12-21-17)20(23)26-3)18-10-5-14(2)19(11-18)15-6-7-15;1-2/h5,8-12,15H,4,6-7,13H2,1-3H3;1-2H3
InChIKeyXCEAYIZSXHFKBT-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.44
Rot. Bonds7

About ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate

ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate (PubChem CID 145238586) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
PubChem CID145238586
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
SMILESCC.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccc(C)c(C2CC2)c1
InChIInChI=1S/C20H24N2O4S.C2H6/c1-4-27(24,25)22(13-17-9-8-16(12-21-17)20(23)26-3)18-10-5-14(2)19(11-18)15-6-7-15;1-2/h5,8-12,15H,4,6-7,13H2,1-3H3;1-2H3
InChIKeyXCEAYIZSXHFKBT-UHFFFAOYSA-N
XLogP4.44
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 158419806
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate
CID 159949935
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 6-[[2,3-dihydro-1H-inden-4-yl(ethylsulfonyl)amino]methyl]pyridine-3-carboxylate;methyl 6-[[2,3-dihydro-1H-isoindol-4-yl(ethylsulfonyl)amino]methyl]pyridine-3-carboxylate
CID 159196977
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 157321515

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate (CID 145238586) is ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate is CC.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccc(C)c(C2CC2)c1.
What is the InChIKey of ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is XCEAYIZSXHFKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.C2H6/c1-4-27(24,25)22(13-17-9-8-16(12-21-17)20(23)26-3)18-10-5-14(2)19(11-18)15-6-7-15;1-2/h5,8-12,15H,4,6-7,13H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate?
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 145238586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).