3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide

C20H31N5O5S — CID 55626282

IUPAC3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCN(C1CCCCC1)S(=O)(=O)N1CCN(CCC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N5O5S/c1-22(17-7-3-2-4-8-17)31(29,30)24-15-13-23(14-16-24)12-11-20(26)21-18-9-5-6-10-19(18)25(27)28/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,26)
InChIKeyFQMIDONSTUYHLJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.05
Rot. Bonds8

About 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide

3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 55626282) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
PubChem CID55626282
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCN(C1CCCCC1)S(=O)(=O)N1CCN(CCC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N5O5S/c1-22(17-7-3-2-4-8-17)31(29,30)24-15-13-23(14-16-24)12-11-20(26)21-18-9-5-6-10-19(18)25(27)28/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,26)
InChIKeyFQMIDONSTUYHLJ-UHFFFAOYSA-N
XLogP2.05
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

N-(2-cyanophenyl)-3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]propanamide
CID 55626339
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 46518188
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
N-(1,3-benzodioxol-5-yl)-3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]propanamide
CID 55626129
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 55626263
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 38752016
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46405623
N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 46564093
N-(5-methyl-2-pyridinyl)-1-[3-(2-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922961
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide (CID 55626282) is 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide is CN(C1CCCCC1)S(=O)(=O)N1CCN(CCC(=O)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
The InChIKey is FQMIDONSTUYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-22(17-7-3-2-4-8-17)31(29,30)24-15-13-23(14-16-24)12-11-20(26)21-18-9-5-6-10-19(18)25(27)28/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,26).
What are the key properties of 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 453.57 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 55626282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).