N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C19H29N3O5S — CID 32645637

IUPACN-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C19H29N3O5S/c1-3-4-5-6-11-20-19(23)16-9-12-21(13-10-16)28(26,27)18-14-17(22(24)25)8-7-15(18)2/h7-8,14,16H,3-6,9-13H2,1-2H3,(H,20,23)
InChIKeyOQTQUKQHUSHCLY-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.00
Rot. Bonds9

About N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 32645637) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID32645637
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC NameN-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C19H29N3O5S/c1-3-4-5-6-11-20-19(23)16-9-12-21(13-10-16)28(26,27)18-14-17(22(24)25)8-7-15(18)2/h7-8,14,16H,3-6,9-13H2,1-2H3,(H,20,23)
InChIKeyOQTQUKQHUSHCLY-UHFFFAOYSA-N
XLogP3.00
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2,4-dimethylphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 27659808
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 33304873
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410
N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 46591081
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483

Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 32645637) is N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is CCCCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OQTQUKQHUSHCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-3-4-5-6-11-20-19(23)16-9-12-21(13-10-16)28(26,27)18-14-17(22(24)25)8-7-15(18)2/h7-8,14,16H,3-6,9-13H2,1-2H3,(H,20,23).
What are the key properties of N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 32645637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).