N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide

C18H21N3O6S — CID 2793006

IUPACN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H21N3O6S/c1-4-20(5-2)28(25,26)15-10-11-17(27-3)16(12-15)19-18(22)13-6-8-14(9-7-13)21(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)
InChIKeyCCISMTXHLGLMBT-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.89
Rot. Bonds8

About N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide (PubChem CID 2793006) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide
PubChem CID2793006
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H21N3O6S/c1-4-20(5-2)28(25,26)15-10-11-17(27-3)16(12-15)19-18(22)13-6-8-14(9-7-13)21(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)
InChIKeyCCISMTXHLGLMBT-UHFFFAOYSA-N
XLogP2.89
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.89
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

N-(2-methoxyphenyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2083341
N-(2-methoxy-5-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)benzamide
CID 2987883
N-(2-hydroxy-5-sulfamoylphenyl)-4-nitrobenzamide
CID 4280205
(2-Benzamidophenyl) 4-methoxybenzenesulfonate
CID 9886310
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzamide
CID 24993215
N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 1124158
N-(2-Ethoxy-phenyl)-4-(morpholine-4-sulfonyl)-benzamide
CID 650265
4-(methanesulfonamido)-N-(2-methoxyphenyl)benzamide
CID 973961
4-fluoro-N-[2-methoxy-4-(1-piperidinylsulfonyl)phenyl]benzamide
CID 1078655
N-(2-Methoxy-phenyl)-3-(morpholine-4-sulfonyl)-benzamide
CID 1081943
4-methoxy-N-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]benzenesulfonamide
CID 1095430
4-methoxy-N-methyl-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]benzenesulfonamide
CID 1095434

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide (CID 2793006) is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide?
The InChIKey is CCISMTXHLGLMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-4-20(5-2)28(25,26)15-10-11-17(27-3)16(12-15)19-18(22)13-6-8-14(9-7-13)21(23)24/h6-12H,4-5H2,1-3H3,(H,19,22).
What are the key properties of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide?
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide has a molecular weight of 407.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 2793006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).