N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide

C21H19N3O4S — CID 46228553

IUPACN-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide
SMILESO=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)CCc4ccccc4)c3)c2[nH]1
InChIInChI=1S/C21H19N3O4S/c25-21-22-18-10-5-11-19(20(18)23-21)28-17-9-4-8-16(14-17)24-29(26,27)13-12-15-6-2-1-3-7-15/h1-11,14,24H,12-13H2,(H2,22,23,25)
InChIKeyJJPHTHSTLURPFU-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.63
Rot. Bonds7

About N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide

N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide (PubChem CID 46228553) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide
PubChem CID46228553
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide
SMILESO=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)CCc4ccccc4)c3)c2[nH]1
InChIInChI=1S/C21H19N3O4S/c25-21-22-18-10-5-11-19(20(18)23-21)28-17-9-4-8-16(14-17)24-29(26,27)13-12-15-6-2-1-3-7-15/h1-11,14,24H,12-13H2,(H2,22,23,25)
InChIKeyJJPHTHSTLURPFU-UHFFFAOYSA-N
XLogP3.63
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide (CID 46228553) is N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide is O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)CCc4ccccc4)c3)c2[nH]1.
What is the InChIKey of N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide?
The InChIKey is JJPHTHSTLURPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-21-22-18-10-5-11-19(20(18)23-21)28-17-9-4-8-16(14-17)24-29(26,27)13-12-15-6-2-1-3-7-15/h1-11,14,24H,12-13H2,(H2,22,23,25).
What are the key properties of N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide?
N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 46228553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).