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

C37H43N5O8S2 — CID 159196977

IUPACmethyl 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
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1CCC2.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1CNC2
InChIInChI=1S/C19H22N2O4S.C18H21N3O4S/c1-3-26(23,24)21(18-9-5-7-14-6-4-8-17(14)18)13-16-11-10-15(12-20-16)19(22)25-2;1-3-26(23,24)21(17-6-4-5-13-9-19-11-16(13)17)12-15-8-7-14(10-20-15)18(22)25-2/h5,7,9-12H,3-4,6,8,13H2,1-2H3;4-8,10,19H,3,9,11-12H2,1-2H3
InChIKeyKOUAPWJQCOAQKH-UHFFFAOYSA-N
MW749.91 g/mol
LogP4.54
Rot. Bonds12

About 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

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 (PubChem CID 159196977) has the molecular formula C37H43N5O8S2 and a molecular weight of 749.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID159196977
Molecular FormulaC37H43N5O8S2
Molecular Weight749.91 g/mol
Exact Mass749.26
IUPAC Namemethyl 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
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1CCC2.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1CNC2
InChIInChI=1S/C19H22N2O4S.C18H21N3O4S/c1-3-26(23,24)21(18-9-5-7-14-6-4-8-17(14)18)13-16-11-10-15(12-20-16)19(22)25-2;1-3-26(23,24)21(17-6-4-5-13-9-19-11-16(13)17)12-15-8-7-14(10-20-15)18(22)25-2/h5,7,9-12H,3-4,6,8,13H2,1-2H3;4-8,10,19H,3,9,11-12H2,1-2H3
InChIKeyKOUAPWJQCOAQKH-UHFFFAOYSA-N
XLogP4.54
TPSA165.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-4-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]pyridine-3-carboxylate
CID 162202122
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
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
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
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-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[[5-hydroxypentyl(methyl)amino]methyl]pyridine-3-carboxylate
CID 107200733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1CCC2.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1CNC2.
What is the InChIKey of 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?
The InChIKey is KOUAPWJQCOAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.C18H21N3O4S/c1-3-26(23,24)21(18-9-5-7-14-6-4-8-17(14)18)13-16-11-10-15(12-20-16)19(22)25-2;1-3-26(23,24)21(17-6-4-5-13-9-19-11-16(13)17)12-15-8-7-14(10-20-15)18(22)25-2/h5,7,9-12H,3-4,6,8,13H2,1-2H3;4-8,10,19H,3,9,11-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 749.91 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159196977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).