N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide

C20H21N3O5S — CID 9410934

IUPACN-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H21N3O5S/c24-20(21-18-7-4-8-19(15-18)23(25)26)17-9-12-22(13-10-17)29(27,28)14-11-16-5-2-1-3-6-16/h1-8,11,14-15,17H,9-10,12-13H2,(H,21,24)/b14-11+
InChIKeyDZSGEMIIKBOQNI-SDNWHVSQSA-N
MW415.47 g/mol
LogP3.25
Rot. Bonds6

About N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide

N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 9410934) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
PubChem CID9410934
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H21N3O5S/c24-20(21-18-7-4-8-19(15-18)23(25)26)17-9-12-22(13-10-17)29(27,28)14-11-16-5-2-1-3-6-16/h1-8,11,14-15,17H,9-10,12-13H2,(H,21,24)/b14-11+
InChIKeyDZSGEMIIKBOQNI-SDNWHVSQSA-N
XLogP3.25
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-2-phenylethenyl]sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26087824
1-[(E)-2-phenylethenyl]sulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 26592122
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
N-[3-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55648219
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
CID 46685685
N-(3-nitrophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1315418
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 74659700
N-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540858

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide (CID 9410934) is N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is DZSGEMIIKBOQNI-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-20(21-18-7-4-8-19(15-18)23(25)26)17-9-12-22(13-10-17)29(27,28)14-11-16-5-2-1-3-6-16/h1-8,11,14-15,17H,9-10,12-13H2,(H,21,24)/b14-11+.
What are the key properties of N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 9410934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).