4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide

C21H26N4O5S — CID 24563433

IUPAC4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H26N4O5S/c1-14(2)24-31(29,30)13-16-5-3-15(4-6-16)12-22-21(26)17-7-10-19(23-18-8-9-18)20(11-17)25(27)28/h3-7,10-11,14,18,23-24H,8-9,12-13H2,1-2H3,(H,22,26)
InChIKeyHIHJJKCKDZLQCA-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.93
Rot. Bonds10

About 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide (PubChem CID 24563433) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
PubChem CID24563433
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H26N4O5S/c1-14(2)24-31(29,30)13-16-5-3-15(4-6-16)12-22-21(26)17-7-10-19(23-18-8-9-18)20(11-17)25(27)28/h3-7,10-11,14,18,23-24H,8-9,12-13H2,1-2H3,(H,22,26)
InChIKeyHIHJJKCKDZLQCA-UHFFFAOYSA-N
XLogP2.93
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676670
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
CID 55758428
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 43003475
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide (CID 24563433) is 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
The InChIKey is HIHJJKCKDZLQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-14(2)24-31(29,30)13-16-5-3-15(4-6-16)12-22-21(26)17-7-10-19(23-18-8-9-18)20(11-17)25(27)28/h3-7,10-11,14,18,23-24H,8-9,12-13H2,1-2H3,(H,22,26).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 24563433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).