5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline

C13H19N3O4S — CID 82844944

IUPAC5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C(C)C1
InChIInChI=1S/C13H19N3O4S/c1-9-5-6-15(10(2)7-9)21(19,20)11-3-4-13(16(17)18)12(14)8-11/h3-4,8-10H,5-7,14H2,1-2H3
InChIKeyROQPYVIUFVJJCW-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.99
Rot. Bonds3

About 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline

5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 82844944) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID82844944
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C(C)C1
InChIInChI=1S/C13H19N3O4S/c1-9-5-6-15(10(2)7-9)21(19,20)11-3-4-13(16(17)18)12(14)8-11/h3-4,8-10H,5-7,14H2,1-2H3
InChIKeyROQPYVIUFVJJCW-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.99
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

5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
3-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62332456
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
2-(2,4-dimethylpiperidin-1-yl)sulfonyl-3-methylaniline
CID 62332105
3-chloro-2-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 55061755
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
CID 82845629
3-chloro-5-(2,4-dimethylpiperidin-1-yl)sulfonyl-N-methylpyridin-2-amine
CID 64602085

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 82844944) is 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline is CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C(C)C1.
What is the InChIKey of 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is ROQPYVIUFVJJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-5-6-15(10(2)7-9)21(19,20)11-3-4-13(16(17)18)12(14)8-11/h3-4,8-10H,5-7,14H2,1-2H3.
What are the key properties of 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 82844944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).