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

C17H21N3O7S2 — CID 5031227

IUPACN-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H21N3O7S2/c1-4-19(5-2)29(25,26)14-8-6-13(7-9-14)18-28(23,24)15-10-11-17(27-3)16(12-15)20(21)22/h6-12,18H,4-5H2,1-3H3
InChIKeyWXFSVWZKHKNZAK-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.43
Rot. Bonds9

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

N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 5031227) has the molecular formula C17H21N3O7S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID5031227
Molecular FormulaC17H21N3O7S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H21N3O7S2/c1-4-19(5-2)29(25,26)14-8-6-13(7-9-14)18-28(23,24)15-10-11-17(27-3)16(12-15)20(21)22/h6-12,18H,4-5H2,1-3H3
InChIKeyWXFSVWZKHKNZAK-UHFFFAOYSA-N
XLogP2.43
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.43
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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Related Compounds

4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methoxy-3-nitrobenzamide
CID 7603394
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100528166
2,3-dichloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzenesulfonamide
CID 1295972
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 5031227) is N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is WXFSVWZKHKNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S2/c1-4-19(5-2)29(25,26)14-8-6-13(7-9-14)18-28(23,24)15-10-11-17(27-3)16(12-15)20(21)22/h6-12,18H,4-5H2,1-3H3.
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 443.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5031227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).