2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline

C13H19N3O4S — CID 104968713

IUPAC2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H19N3O4S/c1-9-4-3-5-10(2)15(9)21(19,20)13-7-6-11(16(17)18)8-12(13)14/h6-10H,3-5,14H2,1-2H3/t9-,10+
InChIKeyBDXGYVVWVPXEDF-AOOOYVTPSA-N
MW313.38 g/mol
LogP2.13
Rot. Bonds3

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline (PubChem CID 104968713) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline
PubChem CID104968713
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H19N3O4S/c1-9-4-3-5-10(2)15(9)21(19,20)13-7-6-11(16(17)18)8-12(13)14/h6-10H,3-5,14H2,1-2H3/t9-,10+
InChIKeyBDXGYVVWVPXEDF-AOOOYVTPSA-N
XLogP2.13
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 ≤ 52.13
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

[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 115966948
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 43093346
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
CID 62163490
2-amino-N-(2,2-dimethylcyclopentyl)-4-nitrobenzenesulfonamide
CID 79870556
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylpyridin-4-amine
CID 104968731
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
2-methyl-5-nitroaniline sulfate
CID 20841862

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline (CID 104968713) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline?
The InChIKey is BDXGYVVWVPXEDF-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-4-3-5-10(2)15(9)21(19,20)13-7-6-11(16(17)18)8-12(13)14/h6-10H,3-5,14H2,1-2H3/t9-,10+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline?
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline is sourced from PubChem (CID 104968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).