N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide

C14H20N4O5S — CID 55828579

IUPACN-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O5S/c1-10(19)16-9-11-4-6-17(7-5-11)13-3-2-12(24(15,22)23)8-14(13)18(20)21/h2-3,8,11H,4-7,9H2,1H3,(H,16,19)(H2,15,22,23)
InChIKeyCHVNCCGTQWEDBK-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.59
Rot. Bonds5

About N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide

N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide (PubChem CID 55828579) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
PubChem CID55828579
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC NameN-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O5S/c1-10(19)16-9-11-4-6-17(7-5-11)13-3-2-12(24(15,22)23)8-14(13)18(20)21/h2-3,8,11H,4-7,9H2,1H3,(H,16,19)(H2,15,22,23)
InChIKeyCHVNCCGTQWEDBK-UHFFFAOYSA-N
XLogP0.59
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
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

2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
CID 55985959
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide
CID 102736823
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide (CID 55828579) is N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is CHVNCCGTQWEDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-10(19)16-9-11-4-6-17(7-5-11)13-3-2-12(24(15,22)23)8-14(13)18(20)21/h2-3,8,11H,4-7,9H2,1H3,(H,16,19)(H2,15,22,23).
What are the key properties of N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide?
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 356.40 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 55828579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).