1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

C18H20N4O5S — CID 3230707

IUPAC1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O5S/c23-18(20-13-14-4-8-19-9-5-14)15-6-10-21(11-7-15)28(26,27)17-3-1-2-16(12-17)22(24)25/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,20,23)
InChIKeyIKBAWDVVSSHMDV-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.71
Rot. Bonds6

About 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 3230707) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
PubChem CID3230707
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O5S/c23-18(20-13-14-4-8-19-9-5-14)15-6-10-21(11-7-15)28(26,27)17-3-1-2-16(12-17)22(24)25/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,20,23)
InChIKeyIKBAWDVVSSHMDV-UHFFFAOYSA-N
XLogP1.71
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

N-[(4-nitrophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 60535715
N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556
1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 1088313
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 1093389
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
1-(2,4-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 51155545
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide (CID 3230707) is 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide is O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The InChIKey is IKBAWDVVSSHMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c23-18(20-13-14-4-8-19-9-5-14)15-6-10-21(11-7-15)28(26,27)17-3-1-2-16(12-17)22(24)25/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,20,23).
What are the key properties of 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 3230707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).