[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate

C19H22N2O5S — CID 99805645

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccccc1N1CCC[C@@H](C)C1
InChIInChI=1S/C19H22N2O5S/c1-14-7-6-12-20(13-14)16-9-3-4-11-18(16)26-27(24,25)19-15(2)8-5-10-17(19)21(22)23/h3-5,8-11,14H,6-7,12-13H2,1-2H3/t14-/m1/s1
InChIKeyBRVCXWGXWXSEBF-CQSZACIVSA-N
MW390.46 g/mol
LogP3.91
Rot. Bonds5

About [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate

[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate (PubChem CID 99805645) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate
PubChem CID99805645
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccccc1N1CCC[C@@H](C)C1
InChIInChI=1S/C19H22N2O5S/c1-14-7-6-12-20(13-14)16-9-3-4-11-18(16)26-27(24,25)19-15(2)8-5-10-17(19)21(22)23/h3-5,8-11,14H,6-7,12-13H2,1-2H3/t14-/m1/s1
InChIKeyBRVCXWGXWXSEBF-CQSZACIVSA-N
XLogP3.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
CID 167564206
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
1-(2-nitrophenyl)-3-phenylmethoxypiperidine
CID 166130248
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate (CID 99805645) is [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccccc1N1CCC[C@@H](C)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate?
The InChIKey is BRVCXWGXWXSEBF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-7-6-12-20(13-14)16-9-3-4-11-18(16)26-27(24,25)19-15(2)8-5-10-17(19)21(22)23/h3-5,8-11,14H,6-7,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate?
[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate has a molecular weight of 390.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate is sourced from PubChem (CID 99805645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).