tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate

C22H19N3O7S — CID 101171147

IUPACtert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(S(=O)(=O)c2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H19N3O7S/c1-22(2,3)32-21(27)23-19-13-16(25(28)29)9-11-18(19)24(20(23)26)33(30,31)17-10-8-14-6-4-5-7-15(14)12-17/h4-13H,1-3H3
InChIKeyOQEWDQAGYBAZGT-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate

tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate (PubChem CID 101171147) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate
PubChem CID101171147
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Nametert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(S(=O)(=O)c2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H19N3O7S/c1-22(2,3)32-21(27)23-19-13-16(25(28)29)9-11-18(19)24(20(23)26)33(30,31)17-10-8-14-6-4-5-7-15(14)12-17/h4-13H,1-3H3
InChIKeyOQEWDQAGYBAZGT-UHFFFAOYSA-N
XLogP3.88
TPSA130.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate (CID 101171147) is tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(=O)n(S(=O)(=O)c2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate?
The InChIKey is OQEWDQAGYBAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-22(2,3)32-21(27)23-19-13-16(25(28)29)9-11-18(19)24(20(23)26)33(30,31)17-10-8-14-6-4-5-7-15(14)12-17/h4-13H,1-3H3.
What are the key properties of tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate?
tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate has a molecular weight of 469.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-naphthalen-2-ylsulfonyl-6-nitro-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 101171147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).