N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide

C19H24N4O5S — CID 36672196

IUPACN-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCCCCNS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1
InChIInChI=1S/C19H24N4O5S/c1-4-5-11-20-29(27,28)16-8-6-7-14(12-16)21-19(24)17-13-15(23(25)26)9-10-18(17)22(2)3/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,21,24)
InChIKeyMLIGIXKNHZKFFH-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.99
Rot. Bonds9

About N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide

N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide (PubChem CID 36672196) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
PubChem CID36672196
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC NameN-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCCCCNS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1
InChIInChI=1S/C19H24N4O5S/c1-4-5-11-20-29(27,28)16-8-6-7-14(12-16)21-19(24)17-13-15(23(25)26)9-10-18(17)22(2)3/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,21,24)
InChIKeyMLIGIXKNHZKFFH-UHFFFAOYSA-N
XLogP2.99
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
5-(ethylsulfamoyl)-2-methyl-N-(3-nitrophenyl)benzamide
CID 26561827
N-[3-[[2-(dimethylamino)-5-nitrobenzoyl]amino]phenyl]pyridine-4-carboxamide
CID 39677239
2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188138
3-nitro-N-octylbenzenesulfonamide
CID 19681347
2-(dimethylamino)-N-naphthalen-2-yl-5-nitrobenzamide
CID 8762252
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
3-(butylsulfamoyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 17226614
N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9371958
N-[3-(butylsulfamoyl)phenyl]-3-(ethylsulfonylamino)benzamide
CID 24672448

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide?
The IUPAC name of N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide (CID 36672196) is N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide is CCCCNS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1.
What is the InChIKey of N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide?
The InChIKey is MLIGIXKNHZKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-4-5-11-20-29(27,28)16-8-6-7-14(12-16)21-19(24)17-13-15(23(25)26)9-10-18(17)22(2)3/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide?
N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide has a molecular weight of 420.49 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide is sourced from PubChem (CID 36672196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).