N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide

C17H21N3O6S2 — CID 18284337

IUPACN-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H21N3O6S2/c1-4-19(5-2)28(24,25)16-9-7-13(27-16)11-18-17(21)12-6-8-15(26-3)14(10-12)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKeyIIZHOTWGPRWYLA-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.63
Rot. Bonds9

About N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide

N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 18284337) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide
PubChem CID18284337
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC NameN-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H21N3O6S2/c1-4-19(5-2)28(24,25)16-9-7-13(27-16)11-18-17(21)12-6-8-15(26-3)14(10-12)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKeyIIZHOTWGPRWYLA-UHFFFAOYSA-N
XLogP2.63
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.63
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

N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methoxy-3-nitrobenzamide
CID 7603394
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962122
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-3-fluorobenzamide
CID 18140594
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
N-[4-(dipropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1293951
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-2-hydroxy-4-methylbenzamide
CID 43048057
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593

Frequently Asked Questions

What is the IUPAC name of N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide (CID 18284337) is N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is IIZHOTWGPRWYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-4-19(5-2)28(24,25)16-9-7-13(27-16)11-18-17(21)12-6-8-15(26-3)14(10-12)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21).
What are the key properties of N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 427.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 18284337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).