N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide

C15H17N3O7S2 — CID 4587398

IUPACN-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O7S2/c1-17(2)27(23,24)12-6-4-11(5-7-12)16-26(21,22)13-8-9-15(25-3)14(10-13)18(19)20/h4-10,16H,1-3H3
InChIKeyIWMILNLZWOFJPS-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.65
Rot. Bonds7

About N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide

N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 4587398) has the molecular formula C15H17N3O7S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID4587398
Molecular FormulaC15H17N3O7S2
Molecular Weight415.45 g/mol
Exact Mass415.05
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O7S2/c1-17(2)27(23,24)12-6-4-11(5-7-12)16-26(21,22)13-8-9-15(25-3)14(10-13)18(19)20/h4-10,16H,1-3H3
InChIKeyIWMILNLZWOFJPS-UHFFFAOYSA-N
XLogP1.65
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 4587398) is N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is IWMILNLZWOFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S2/c1-17(2)27(23,24)12-6-4-11(5-7-12)16-26(21,22)13-8-9-15(25-3)14(10-13)18(19)20/h4-10,16H,1-3H3.
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 415.45 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4587398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).