N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide

C20H25N3O6S — CID 4694490

IUPACN-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCCCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-3-4-5-6-13-21-30(27,28)17-10-8-16(9-11-17)22-20(24)15-7-12-19(29-2)18(14-15)23(25)26/h7-12,14,21H,3-6,13H2,1-2H3,(H,22,24)
InChIKeyFDHPAULSRRNMNI-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.71
Rot. Bonds11

About N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide

N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 4694490) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID4694490
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCCCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-3-4-5-6-13-21-30(27,28)17-10-8-16(9-11-17)22-20(24)15-7-12-19(29-2)18(14-15)23(25)26/h7-12,14,21H,3-6,13H2,1-2H3,(H,22,24)
InChIKeyFDHPAULSRRNMNI-UHFFFAOYSA-N
XLogP3.71
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.71
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

N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7948730
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
N-[4-(dipropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1293951
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(3-methoxyphenyl)-4-(pentylsulfamoyl)benzamide
CID 109061401
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 17226614
3,4-diethoxy-N-[4-(3-ethoxypropylsulfamoyl)phenyl]benzamide
CID 2976044

Frequently Asked Questions

What is the IUPAC name of N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide (CID 4694490) is N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide is CCCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is FDHPAULSRRNMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-3-4-5-6-13-21-30(27,28)17-10-8-16(9-11-17)22-20(24)15-7-12-19(29-2)18(14-15)23(25)26/h7-12,14,21H,3-6,13H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 435.50 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 4694490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).