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

C36H41N9O7S2 — CID 159949935

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1ccc2cnn(C)c2c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccc2cnn(C)c2c1
InChIInChI=1S/C18H21N5O3S.C18H20N4O4S/c1-3-27(25,26)23(12-15-6-4-14(10-20-15)18(24)9-19)16-7-5-13-11-21-22(2)17(13)8-16;1-4-27(24,25)22(12-15-7-5-14(10-19-15)18(23)26-3)16-8-6-13-11-20-21(2)17(13)9-16/h4-8,10-11H,3,9,12,19H2,1-2H3;5-11H,4,12H2,1-3H3
InChIKeyOBYZOITTYPOVTJ-UHFFFAOYSA-N
MW775.91 g/mol
LogP3.58
Rot. Bonds13

About 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

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 (PubChem CID 159949935) 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-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate
PubChem CID159949935
Molecular FormulaC36H41N9O7S2
Molecular Weight775.91 g/mol
Exact Mass775.26
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1ccc2cnn(C)c2c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccc2cnn(C)c2c1
InChIInChI=1S/C18H21N5O3S.C18H20N4O4S/c1-3-27(25,26)23(12-15-6-4-14(10-20-15)18(24)9-19)16-7-5-13-11-21-22(2)17(13)8-16;1-4-27(24,25)22(12-15-7-5-14(10-19-15)18(23)26-3)16-8-6-13-11-20-21(2)17(13)9-16/h4-8,10-11H,3,9,12,19H2,1-2H3;5-11H,4,12H2,1-3H3
InChIKeyOBYZOITTYPOVTJ-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-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
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 158419806
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
CID 161475048
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate
CID 126541179
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide
CID 126507616
(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
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
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-chloro-4-fluorophenyl)ethanesulfonamide;N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]ethanesulfonamide
CID 158788987
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 161129832
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-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1ccc2cnn(C)c2c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccc2cnn(C)c2c1.
What is the InChIKey of 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?
The InChIKey is OBYZOITTYPOVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S.C18H20N4O4S/c1-3-27(25,26)23(12-15-6-4-14(10-20-15)18(24)9-19)16-7-5-13-11-21-22(2)17(13)8-16;1-4-27(24,25)22(12-15-7-5-14(10-19-15)18(23)26-3)16-8-6-13-11-20-21(2)17(13)9-16/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-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate?
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 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-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 159949935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).