2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide

C18H20ClN3O6S — CID 2226377

IUPAC2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide
SMILESCCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H20ClN3O6S/c1-2-28-11-3-10-20-29(26,27)15-7-4-13(5-8-15)21-18(23)16-9-6-14(22(24)25)12-17(16)19/h4-9,12,20H,2-3,10-11H2,1H3,(H,21,23)
InChIKeyNRWLZCHMKPJWTO-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.21
Rot. Bonds10

About 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide

2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide (PubChem CID 2226377) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide
PubChem CID2226377
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide
SMILESCCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H20ClN3O6S/c1-2-28-11-3-10-20-29(26,27)15-7-4-13(5-8-15)21-18(23)16-9-6-14(22(24)25)12-17(16)19/h4-9,12,20H,2-3,10-11H2,1H3,(H,21,23)
InChIKeyNRWLZCHMKPJWTO-UHFFFAOYSA-N
XLogP3.21
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[2-(2-chloro-4-nitrophenyl)-2-oxoethylidene]-5-oxopyrrolidin-1-yl]benzenesulfonamide
CID 156018229
N-[4-(acetylsulfamoyl)phenyl]-4-chloro-2-nitrobenzamide
CID 1371333
N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 2187319
2-chloro-N-{4-[(dibutylamino)sulfonyl]phenyl}-4-nitrobenzamide
CID 2188356
N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
CID 2672826
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide
CID 2914346
N-[4-(butan-2-ylsulfamoyl)phenyl]-2-chloro-4-nitrobenzamide
CID 2947807
2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-5-nitrobenzamide
CID 2290688
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
2-(2-chloro-6-fluorophenyl)-N-[4-(3-ethoxypropylsulfamoyl)phenyl]acetamide
CID 2229490
4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 2963221

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide (CID 2226377) is 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide is CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide?
The InChIKey is NRWLZCHMKPJWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-2-28-11-3-10-20-29(26,27)15-7-4-13(5-8-15)21-18(23)16-9-6-14(22(24)25)12-17(16)19/h4-9,12,20H,2-3,10-11H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide?
2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide has a molecular weight of 441.89 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 2226377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).