N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate

C30H33N5O7S2 — CID 160538872

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cccnc2)S(C)(=O)=O)cc1.CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1)c1cccnc1
InChIInChI=1S/C15H17N3O3S.C15H16N2O4S/c1-22(20,21)18(14-3-2-8-17-10-14)11-12-4-6-13(7-5-12)15(19)9-16;1-21-15(18)13-7-5-12(6-8-13)11-17(22(2,19)20)14-4-3-9-16-10-14/h2-8,10H,9,11,16H2,1H3;3-10H,11H2,1-2H3
InChIKeyQWMYKZNQCUVRJH-UHFFFAOYSA-N
MW639.76 g/mol
LogP3.02
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate (PubChem CID 160538872) has the molecular formula C30H33N5O7S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
PubChem CID160538872
Molecular FormulaC30H33N5O7S2
Molecular Weight639.76 g/mol
Exact Mass639.18
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cccnc2)S(C)(=O)=O)cc1.CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1)c1cccnc1
InChIInChI=1S/C15H17N3O3S.C15H16N2O4S/c1-22(20,21)18(14-3-2-8-17-10-14)11-12-4-6-13(7-5-12)15(19)9-16;1-21-15(18)13-7-5-12(6-8-13)11-17(22(2,19)20)14-4-3-9-16-10-14/h2-8,10H,9,11,16H2,1H3;3-10H,11H2,1-2H3
InChIKeyQWMYKZNQCUVRJH-UHFFFAOYSA-N
XLogP3.02
TPSA169.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(3-fluorophenyl)pyridine-3-sulfonamide
CID 159070876
methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
CID 90950603
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-pyridin-3-ylbenzamide
CID 1298506
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
N-[[6-(2-aminoacetyl)-3-pyridinyl]methyl]-N-phenylmethanesulfonamide
CID 157072074
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-[(3-fluoro-N-pyridin-3-ylsulfanylanilino)methyl]benzoate
CID 145239047

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate (CID 160538872) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(c2cccnc2)S(C)(=O)=O)cc1.CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1)c1cccnc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate?
The InChIKey is QWMYKZNQCUVRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.C15H16N2O4S/c1-22(20,21)18(14-3-2-8-17-10-14)11-12-4-6-13(7-5-12)15(19)9-16;1-21-15(18)13-7-5-12(6-8-13)11-17(22(2,19)20)14-4-3-9-16-10-14/h2-8,10H,9,11,16H2,1H3;3-10H,11H2,1-2H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate has a molecular weight of 639.76 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 160538872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).