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

C36H41N9O7S2 — CID 162202122

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-4-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1cccc2c1cnn2C.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1cnn2C
InChIInChI=1S/C18H21N5O3S.C18H20N4O4S/c1-3-27(25,26)23(12-14-8-7-13(10-20-14)18(24)9-19)17-6-4-5-16-15(17)11-21-22(16)2;1-4-27(24,25)22(12-14-9-8-13(10-19-14)18(23)26-3)17-7-5-6-16-15(17)11-20-21(16)2/h4-8,10-11H,3,9,12,19H2,1-2H3;5-11H,4,12H2,1-3H3
InChIKeyZRSLBSYAALQFFQ-UHFFFAOYSA-N
MW775.91 g/mol
LogP3.58
Rot. Bonds13

About 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

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 (PubChem CID 162202122) has the molecular formula C36H41N9O7S2 and a molecular weight of 775.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-4-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]pyridine-3-carboxylate
PubChem CID162202122
Molecular FormulaC36H41N9O7S2
Molecular Weight775.91 g/mol
Exact Mass775.26
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-4-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1cccc2c1cnn2C.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1cnn2C
InChIInChI=1S/C18H21N5O3S.C18H20N4O4S/c1-3-27(25,26)23(12-14-8-7-13(10-20-14)18(24)9-19)17-6-4-5-16-15(17)11-21-22(16)2;1-4-27(24,25)22(12-14-9-8-13(10-19-14)18(23)26-3)17-7-5-6-16-15(17)11-20-21(16)2/h4-8,10-11H,3,9,12,19H2,1-2H3;5-11H,4,12H2,1-3H3
InChIKeyZRSLBSYAALQFFQ-UHFFFAOYSA-N
XLogP3.58
TPSA205.57 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

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
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
CID 126541339
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-[[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
(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
2-amino-1-(1-methylindazol-4-yl)ethanone
CID 131191051
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]ethanesulfonamide
CID 158178827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1cccc2c1cnn2C.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc2c1cnn2C.
What is the InChIKey of 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?
The InChIKey is ZRSLBSYAALQFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S.C18H20N4O4S/c1-3-27(25,26)23(12-14-8-7-13(10-20-14)18(24)9-19)17-6-4-5-16-15(17)11-21-22(16)2;1-4-27(24,25)22(12-14-9-8-13(10-19-14)18(23)26-3)17-7-5-6-16-15(17)11-20-21(16)2/h4-8,10-11H,3,9,12,19H2,1-2H3;5-11H,4,12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 775.91 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162202122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).