N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C23H30N4O5S — CID 55893503

IUPACN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C23H30N4O5S/c1-16-11-13-26(14-12-16)22-10-7-19(27(29)30)15-21(22)23(28)24-17(2)18-5-8-20(9-6-18)33(31,32)25(3)4/h5-10,15-17H,11-14H2,1-4H3,(H,24,28)
InChIKeyXFTRGQLYOMENQK-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.57
Rot. Bonds7

About N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 55893503) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID55893503
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C23H30N4O5S/c1-16-11-13-26(14-12-16)22-10-7-19(27(29)30)15-21(22)23(28)24-17(2)18-5-8-20(9-6-18)33(31,32)25(3)4/h5-10,15-17H,11-14H2,1-4H3,(H,24,28)
InChIKeyXFTRGQLYOMENQK-UHFFFAOYSA-N
XLogP3.57
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
CID 99994784
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 55893503) is N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)CC1.
What is the InChIKey of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is XFTRGQLYOMENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-16-11-13-26(14-12-16)22-10-7-19(27(29)30)15-21(22)23(28)24-17(2)18-5-8-20(9-6-18)33(31,32)25(3)4/h5-10,15-17H,11-14H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 474.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 55893503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).