N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

C19H25N3O6S2 — CID 26488410

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1C
InChIInChI=1S/C19H25N3O6S2/c1-6-21(7-2)30(27,28)18-11-16(9-8-13(18)3)20-29(25,26)19-12-17(22(23)24)10-14(4)15(19)5/h8-12,20H,6-7H2,1-5H3
InChIKeyOQOVIMQHPHXHJT-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.35
Rot. Bonds8

About N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 26488410) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID26488410
Molecular FormulaC19H25N3O6S2
Molecular Weight455.56 g/mol
Exact Mass455.12
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1C
InChIInChI=1S/C19H25N3O6S2/c1-6-21(7-2)30(27,28)18-11-16(9-8-13(18)3)20-29(25,26)19-12-17(22(23)24)10-14(4)15(19)5/h8-12,20H,6-7H2,1-5H3
InChIKeyOQOVIMQHPHXHJT-UHFFFAOYSA-N
XLogP3.35
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26970860
5-[(4-ethoxyphenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 35748604
2,5-dichloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]thiophene-3-sulfonamide
CID 55365500
4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-[4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 35542103
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 24510066
2-[3-(diethylsulfamoyl)-4-methylanilino]-N-(3-nitrophenyl)acetamide
CID 9100299

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 26488410) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is OQOVIMQHPHXHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-6-21(7-2)30(27,28)18-11-16(9-8-13(18)3)20-29(25,26)19-12-17(22(23)24)10-14(4)15(19)5/h8-12,20H,6-7H2,1-5H3.
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 26488410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).