[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate

C19H22N2O5S — CID 19014432

IUPAC[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate
SMILESCN1CCC(c2ccc([N+](=O)[O-])cc2)CC1COS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-20-12-11-16(15-7-9-17(10-8-15)21(22)23)13-18(20)14-26-27(24,25)19-5-3-2-4-6-19/h2-10,16,18H,11-14H2,1H3
InChIKeyYRUKEEQFVYJHJG-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.18
Rot. Bonds6

About [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate

[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate (PubChem CID 19014432) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate
PubChem CID19014432
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate
SMILESCN1CCC(c2ccc([N+](=O)[O-])cc2)CC1COS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-20-12-11-16(15-7-9-17(10-8-15)21(22)23)13-18(20)14-26-27(24,25)19-5-3-2-4-6-19/h2-10,16,18H,11-14H2,1H3
InChIKeyYRUKEEQFVYJHJG-UHFFFAOYSA-N
XLogP3.18
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.18
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

4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
CID 59735294
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate?
The IUPAC name of [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate (CID 19014432) is [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate.
What is the SMILES notation for [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate?
The canonical SMILES for [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate is CN1CCC(c2ccc([N+](=O)[O-])cc2)CC1COS(=O)(=O)c1ccccc1.
What is the InChIKey of [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate?
The InChIKey is YRUKEEQFVYJHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-20-12-11-16(15-7-9-17(10-8-15)21(22)23)13-18(20)14-26-27(24,25)19-5-3-2-4-6-19/h2-10,16,18H,11-14H2,1H3.
What are the key properties of [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate?
[1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate has a molecular weight of 390.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-nitrophenyl)piperidin-2-yl]methyl benzenesulfonate is sourced from PubChem (CID 19014432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).