3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

C12H17N3O4S — CID 115993280

IUPAC3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCCN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H17N3O4S/c1-9-4-3-7-14(8-9)20(18,19)11-6-2-5-10(13)12(11)15(16)17/h2,5-6,9H,3-4,7-8,13H2,1H3
InChIKeyXLKJTJCBFMPXID-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.60
Rot. Bonds3

About 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 115993280) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID115993280
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCCN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H17N3O4S/c1-9-4-3-7-14(8-9)20(18,19)11-6-2-5-10(13)12(11)15(16)17/h2,5-6,9H,3-4,7-8,13H2,1H3
InChIKeyXLKJTJCBFMPXID-UHFFFAOYSA-N
XLogP1.60
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
CID 115993607
2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
2-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43342652
4-(3-methylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 115944374
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347
2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62149868
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
[3-(3-methylpiperidin-1-yl)sulfonyl-4-nitrophenyl]hydrazine
CID 60988900

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 115993280) is 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is CC1CCCN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is XLKJTJCBFMPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-4-3-7-14(8-9)20(18,19)11-6-2-5-10(13)12(11)15(16)17/h2,5-6,9H,3-4,7-8,13H2,1H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 299.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 115993280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).