methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

C20H21N3O7S — CID 39753193

IUPACmethyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21N3O7S/c1-30-20(25)17-7-2-3-8-18(17)31(28,29)22-11-9-14(10-12-22)19(24)21-15-5-4-6-16(13-15)23(26)27/h2-8,13-14H,9-12H2,1H3,(H,21,24)
InChIKeyYUIBEVTYCRHBDD-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 39753193) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID39753193
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Namemethyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21N3O7S/c1-30-20(25)17-7-2-3-8-18(17)31(28,29)22-11-9-14(10-12-22)19(24)21-15-5-4-6-16(13-15)23(26)27/h2-8,13-14H,9-12H2,1H3,(H,21,24)
InChIKeyYUIBEVTYCRHBDD-UHFFFAOYSA-N
XLogP2.42
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55727273
1-(2-chloro-5-nitrophenyl)sulfonyl-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 3311653
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9410934
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 55922968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 39753193) is methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is YUIBEVTYCRHBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-30-20(25)17-7-2-3-8-18(17)31(28,29)22-11-9-14(10-12-22)19(24)21-15-5-4-6-16(13-15)23(26)27/h2-8,13-14H,9-12H2,1H3,(H,21,24).
What are the key properties of methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 447.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 39753193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).