(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate

C20H22N2O7S — CID 42996325

IUPAC(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C20H22N2O7S/c1-14-5-3-4-12-21(14)30(26,27)19-13-15(6-11-18(19)28-2)20(23)29-17-9-7-16(8-10-17)22(24)25/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyYSJXOOVIKHJPBA-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.39
Rot. Bonds6

About (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate

(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 42996325) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID42996325
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C20H22N2O7S/c1-14-5-3-4-12-21(14)30(26,27)19-13-15(6-11-18(19)28-2)20(23)29-17-9-7-16(8-10-17)22(24)25/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyYSJXOOVIKHJPBA-UHFFFAOYSA-N
XLogP3.39
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 5013104
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
[1-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469718
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 42996325) is (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate is COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is YSJXOOVIKHJPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-14-5-3-4-12-21(14)30(26,27)19-13-15(6-11-18(19)28-2)20(23)29-17-9-7-16(8-10-17)22(24)25/h6-11,13-14H,3-5,12H2,1-2H3.
What are the key properties of (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 434.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42996325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).