4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide

C20H23N3O8S — CID 41300869

IUPAC4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O8S/c1-29-18-10-16(17(23(25)26)11-19(18)30-2)20(24)22-13-5-7-15(8-6-13)32(27,28)21-12-14-4-3-9-31-14/h5-8,10-11,14,21H,3-4,9,12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyYFONSCQJUSJMGV-CQSZACIVSA-N
MW465.48 g/mol
LogP2.32
Rot. Bonds9

About 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide

4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide (PubChem CID 41300869) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
PubChem CID41300869
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O8S/c1-29-18-10-16(17(23(25)26)11-19(18)30-2)20(24)22-13-5-7-15(8-6-13)32(27,28)21-12-14-4-3-9-31-14/h5-8,10-11,14,21H,3-4,9,12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyYFONSCQJUSJMGV-CQSZACIVSA-N
XLogP2.32
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147099
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2-propoxybenzamide
CID 17161199
2-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094176
3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17161225
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-3-propan-2-yloxybenzamide
CID 17147003
2-oxo-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]chromene-3-carboxamide
CID 1137148
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide (CID 41300869) is 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide is COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
The InChIKey is YFONSCQJUSJMGV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-29-18-10-16(17(23(25)26)11-19(18)30-2)20(24)22-13-5-7-15(8-6-13)32(27,28)21-12-14-4-3-9-31-14/h5-8,10-11,14,21H,3-4,9,12H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide has a molecular weight of 465.48 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide is sourced from PubChem (CID 41300869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).