N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate

C32H37N5O7S2 — CID 159244347

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1ccccc1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccccc1
InChIInChI=1S/C16H19N3O3S.C16H18N2O4S/c1-2-23(21,22)19(15-6-4-3-5-7-15)12-14-9-8-13(11-18-14)16(20)10-17;1-3-23(20,21)18(15-7-5-4-6-8-15)12-14-10-9-13(11-17-14)16(19)22-2/h3-9,11H,2,10,12,17H2,1H3;4-11H,3,12H2,1-2H3
InChIKeyKUMLVRPTXSTYTJ-UHFFFAOYSA-N
MW667.81 g/mol
LogP3.80
Rot. Bonds13

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate (PubChem CID 159244347) has the molecular formula C32H37N5O7S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
PubChem CID159244347
Molecular FormulaC32H37N5O7S2
Molecular Weight667.81 g/mol
Exact Mass667.21
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1ccccc1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccccc1
InChIInChI=1S/C16H19N3O3S.C16H18N2O4S/c1-2-23(21,22)19(15-6-4-3-5-7-15)12-14-9-8-13(11-18-14)16(20)10-17;1-3-23(20,21)18(15-7-5-4-6-8-15)12-14-10-9-13(11-17-14)16(19)22-2/h3-9,11H,2,10,12,17H2,1H3;4-11H,3,12H2,1-2H3
InChIKeyKUMLVRPTXSTYTJ-UHFFFAOYSA-N
XLogP3.80
TPSA169.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 158419806
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-(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;N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]ethanesulfonamide
CID 158178827
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
(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-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
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
2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 158180902

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate (CID 159244347) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate is CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1ccccc1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1ccccc1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is KUMLVRPTXSTYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S.C16H18N2O4S/c1-2-23(21,22)19(15-6-4-3-5-7-15)12-14-9-8-13(11-18-14)16(20)10-17;1-3-23(20,21)18(15-7-5-4-6-8-15)12-14-10-9-13(11-17-14)16(19)22-2/h3-9,11H,2,10,12,17H2,1H3;4-11H,3,12H2,1-2H3.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 667.81 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 159244347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).