2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide

C23H30N4O5S — CID 46582038

IUPAC2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)CC1
InChIInChI=1S/C23H30N4O5S/c1-16(2)25-33(31,32)20-6-4-5-18(13-20)15-24-23(28)21-14-19(27(29)30)7-8-22(21)26-11-9-17(3)10-12-26/h4-8,13-14,16-17,25H,9-12,15H2,1-3H3,(H,24,28)
InChIKeyJSQADTHDZCDURS-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.45
Rot. Bonds8

About 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide

2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide (PubChem CID 46582038) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
PubChem CID46582038
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)CC1
InChIInChI=1S/C23H30N4O5S/c1-16(2)25-33(31,32)20-6-4-5-18(13-20)15-24-23(28)21-14-19(27(29)30)7-8-22(21)26-11-9-17(3)10-12-26/h4-8,13-14,16-17,25H,9-12,15H2,1-3H3,(H,24,28)
InChIKeyJSQADTHDZCDURS-UHFFFAOYSA-N
XLogP3.45
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.45
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55780521
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55893503
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 24504883
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide (CID 46582038) is 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide?
The InChIKey is JSQADTHDZCDURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-16(2)25-33(31,32)20-6-4-5-18(13-20)15-24-23(28)21-14-19(27(29)30)7-8-22(21)26-11-9-17(3)10-12-26/h4-8,13-14,16-17,25H,9-12,15H2,1-3H3,(H,24,28).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide?
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide has a molecular weight of 474.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46582038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).