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

C32H35Br2N5O7S2 — CID 158419806

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

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate (PubChem CID 158419806) has the molecular formula C32H35Br2N5O7S2 and a molecular weight of 825.60 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
• PubChem CID: 158419806
• Molecular Formula: C32H35Br2N5O7S2
• Molecular Weight: 825.60 g/mol
• Exact Mass: 823.03
• IUPAC Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
• SMILES: CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1cccc(Br)c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc(Br)c1
• InChI: InChI=1S/C16H18BrN3O3S.C16H17BrN2O4S/c1-2-24(22,23)20(15-5-3-4-13(17)8-15)11-14-7-6-12(10-19-14)16(21)9-18;1-3-24(21,22)19(15-6-4-5-13(17)9-15)11-14-8-7-12(10-18-14)16(20)23-2/h3-8,10H,2,9,11,18H2,1H3;4-10H,3,11H2,1-2H3
• InChIKey: HAIUALTVJAHIOG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 169.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?

The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate (CID 158419806) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate.

What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?

The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate is CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cn1)c1cccc(Br)c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cn1)c1cccc(Br)c1.

What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?

The InChIKey is HAIUALTVJAHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S.C16H17BrN2O4S/c1-2-24(22,23)20(15-5-3-4-13(17)8-15)11-14-7-6-12(10-19-14)16(21)9-18;1-3-24(21,22)19(15-6-4-5-13(17)9-15)11-14-8-7-12(10-18-14)16(20)23-2/h3-8,10H,2,9,11,18H2,1H3;4-10H,3,11H2,1-2H3.

What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate?

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 825.60 g/mol, XLogP of 5.33, 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-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158419806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).