(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C20H22N2O6S — CID 2573982

IUPAC(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c1-15-5-10-18(29(26,27)21-11-3-2-4-12-21)13-19(15)20(23)28-14-16-6-8-17(9-7-16)22(24)25/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyGGYNCDXJNRUKNE-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.43
Rot. Bonds6

About (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2573982) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2573982
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c1-15-5-10-18(29(26,27)21-11-3-2-4-12-21)13-19(15)20(23)28-14-16-6-8-17(9-7-16)22(24)25/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyGGYNCDXJNRUKNE-UHFFFAOYSA-N
XLogP3.43
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.43
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'}

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Related Compounds

(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806929
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
2-propan-2-yloxyethyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55356811
(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25036861
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4044670

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2573982) is (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is GGYNCDXJNRUKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-15-5-10-18(29(26,27)21-11-3-2-4-12-21)13-19(15)20(23)28-14-16-6-8-17(9-7-16)22(24)25/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 418.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2573982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).