N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide

C25H25N7O4S — CID 135452916

IUPACN-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(NS(C)(=O)=O)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H25N7O4S/c1-15-10-18(32-9-8-26-14-32)12-20-23(15)30-24(29-20)22-19(6-7-27-25(22)34)28-13-21(33)16-4-3-5-17(11-16)31-37(2,35)36/h3-12,14,21,31,33H,13H2,1-2H3,(H,29,30)(H2,27,28,34)
InChIKeyITOBIOBRLRLTTQ-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.93
Rot. Bonds8

About N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide

N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 135452916) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID135452916
Molecular FormulaC25H25N7O4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC NameN-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(NS(C)(=O)=O)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H25N7O4S/c1-15-10-18(32-9-8-26-14-32)12-20-23(15)30-24(29-20)22-19(6-7-27-25(22)34)28-13-21(33)16-4-3-5-17(11-16)31-37(2,35)36/h3-12,14,21,31,33H,13H2,1-2H3,(H,29,30)(H2,27,28,34)
InChIKeyITOBIOBRLRLTTQ-UHFFFAOYSA-N
XLogP2.93
TPSA157.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide (CID 135452916) is N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(NS(C)(=O)=O)c4)cc[nH]c3=O)nc12.
What is the InChIKey of N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is ITOBIOBRLRLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-15-10-18(32-9-8-26-14-32)12-20-23(15)30-24(29-20)22-19(6-7-27-25(22)34)28-13-21(33)16-4-3-5-17(11-16)31-37(2,35)36/h3-12,14,21,31,33H,13H2,1-2H3,(H,29,30)(H2,27,28,34).
What are the key properties of N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 519.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 135452916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).