2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide

C19H21N3O6S — CID 9251415

IUPAC2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3C(N)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O6S/c1-13-8-10-21(11-9-13)29(26,27)14-6-7-18(16(12-14)22(24)25)28-17-5-3-2-4-15(17)19(20)23/h2-7,12-13H,8-11H2,1H3,(H2,20,23)
InChIKeyXTVOTUDFVQOJCL-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide

2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide (PubChem CID 9251415) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
PubChem CID9251415
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3C(N)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O6S/c1-13-8-10-21(11-9-13)29(26,27)14-6-7-18(16(12-14)22(24)25)28-17-5-3-2-4-15(17)19(20)23/h2-7,12-13H,8-11H2,1H3,(H2,20,23)
InChIKeyXTVOTUDFVQOJCL-UHFFFAOYSA-N
XLogP2.91
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.91
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

1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
2-(4-acetyl-2-nitrophenoxy)benzamide
CID 9251324
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 158733620
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitrophenoxy)acetamide
CID 4931080

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide (CID 9251415) is 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide is CC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3C(N)=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide?
The InChIKey is XTVOTUDFVQOJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-13-8-10-21(11-9-13)29(26,27)14-6-7-18(16(12-14)22(24)25)28-17-5-3-2-4-15(17)19(20)23/h2-7,12-13H,8-11H2,1H3,(H2,20,23).
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide?
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide has a molecular weight of 419.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide is sourced from PubChem (CID 9251415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).