4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide

C18H20ClN3O5S — CID 133390598

IUPAC4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCCC(COc3ccccc3Cl)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O5S/c19-15-5-1-2-6-18(15)27-12-13-4-3-9-21(11-13)16-8-7-14(28(20,25)26)10-17(16)22(23)24/h1-2,5-8,10,13H,3-4,9,11-12H2,(H2,20,25,26)
InChIKeyOSNOBNBDAJXIFH-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.19
Rot. Bonds6

About 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide

4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 133390598) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID133390598
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCCC(COc3ccccc3Cl)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O5S/c19-15-5-1-2-6-18(15)27-12-13-4-3-9-21(11-13)16-8-7-14(28(20,25)26)10-17(16)22(23)24/h1-2,5-8,10,13H,3-4,9,11-12H2,(H2,20,25,26)
InChIKeyOSNOBNBDAJXIFH-UHFFFAOYSA-N
XLogP3.19
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.19
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

6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133390582
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
CID 55985959
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
CID 67126683
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide (CID 133390598) is 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(N2CCCC(COc3ccccc3Cl)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is OSNOBNBDAJXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c19-15-5-1-2-6-18(15)27-12-13-4-3-9-21(11-13)16-8-7-14(28(20,25)26)10-17(16)22(23)24/h1-2,5-8,10,13H,3-4,9,11-12H2,(H2,20,25,26).
What are the key properties of 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide?
4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 425.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133390598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).