5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline

C13H19N3O4S — CID 82846493

IUPAC5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C1C
InChIInChI=1S/C13H19N3O4S/c1-9-4-3-7-15(10(9)2)21(19,20)11-5-6-13(16(17)18)12(14)8-11/h5-6,8-10H,3-4,7,14H2,1-2H3
InChIKeyTUPHNOOTZJEPAY-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.99
Rot. Bonds3

About 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline

5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 82846493) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID82846493
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C1C
InChIInChI=1S/C13H19N3O4S/c1-9-4-3-7-15(10(9)2)21(19,20)11-5-6-13(16(17)18)12(14)8-11/h5-6,8-10H,3-4,7,14H2,1-2H3
InChIKeyTUPHNOOTZJEPAY-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-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82844944
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
[4-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919345
[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 55040179
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
CID 114625577
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
CID 103962466
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
1-[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 17175034
3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 127890904

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 82846493) is 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline is CC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C1C.
What is the InChIKey of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is TUPHNOOTZJEPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-4-3-7-15(10(9)2)21(19,20)11-5-6-13(16(17)18)12(14)8-11/h5-6,8-10H,3-4,7,14H2,1-2H3.
What are the key properties of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
5-(2,3-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-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 82846493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).