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

C17H25N3O5S — CID 26590877

IUPACN-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-4-9-18-17(21)14-7-10-19(11-8-14)26(24,25)16-12-15(20(22)23)6-5-13(16)2/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyISPOZVMTFTXLJW-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.22
Rot. Bonds7

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

N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 26590877) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID26590877
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-4-9-18-17(21)14-7-10-19(11-8-14)26(24,25)16-12-15(20(22)23)6-5-13(16)2/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyISPOZVMTFTXLJW-UHFFFAOYSA-N
XLogP2.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.22
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-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
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
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 26590877) is N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is CCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ISPOZVMTFTXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-4-9-18-17(21)14-7-10-19(11-8-14)26(24,25)16-12-15(20(22)23)6-5-13(16)2/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,18,21).
What are the key properties of N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 26590877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).