3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one

C20H22N4O6S — CID 16504525

IUPAC3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c25-20-21-16-6-1-2-7-17(16)23(20)12-5-13-30-19-9-8-15(14-18(19)24(26)27)31(28,29)22-10-3-4-11-22/h1-2,6-9,14H,3-5,10-13H2,(H,21,25)
InChIKeyMXRQZTNRZCHODG-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.49
Rot. Bonds8

About 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one

3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one (PubChem CID 16504525) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one
PubChem CID16504525
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c25-20-21-16-6-1-2-7-17(16)23(20)12-5-13-30-19-9-8-15(14-18(19)24(26)27)31(28,29)22-10-3-4-11-22/h1-2,6-9,14H,3-5,10-13H2,(H,21,25)
InChIKeyMXRQZTNRZCHODG-UHFFFAOYSA-N
XLogP2.49
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4844076
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4841764
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane
CID 4850440

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one (CID 16504525) is 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one?
The InChIKey is MXRQZTNRZCHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c25-20-21-16-6-1-2-7-17(16)23(20)12-5-13-30-19-9-8-15(14-18(19)24(26)27)31(28,29)22-10-3-4-11-22/h1-2,6-9,14H,3-5,10-13H2,(H,21,25).
What are the key properties of 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one?
3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one has a molecular weight of 446.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16504525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).