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

C19H20N2O6S — CID 7806929

IUPAC(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H20N2O6S/c22-19(27-14-15-8-10-16(11-9-15)21(23)24)17-6-2-3-7-18(17)28(25,26)20-12-4-1-5-13-20/h2-3,6-11H,1,4-5,12-14H2
InChIKeyZKTGEFXTENQNAT-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.13
Rot. Bonds6

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

(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate (PubChem CID 7806929) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
PubChem CID7806929
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H20N2O6S/c22-19(27-14-15-8-10-16(11-9-15)21(23)24)17-6-2-3-7-18(17)28(25,26)20-12-4-1-5-13-20/h2-3,6-11H,1,4-5,12-14H2
InChIKeyZKTGEFXTENQNAT-UHFFFAOYSA-N
XLogP3.13
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.13
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-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate
CID 42981551
4-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549411
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
imidazo[1,2-a]pyridin-2-ylmethyl 2-piperidin-1-ylsulfonylbenzoate
CID 7626180
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
[2-(cyclopropylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806939

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate (CID 7806929) is (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZKTGEFXTENQNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-19(27-14-15-8-10-16(11-9-15)21(23)24)17-6-2-3-7-18(17)28(25,26)20-12-4-1-5-13-20/h2-3,6-11H,1,4-5,12-14H2.
What are the key properties of (4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate?
(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate has a molecular weight of 404.44 g/mol, XLogP of 3.13, 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-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7806929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).