N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide

C18H27N3O5S — CID 143174100

IUPACN-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCCC(CC)NC(=O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H27N3O5S/c1-3-8-15(4-2)19-18(22)14-9-7-12-20(13-14)27(25,26)17-11-6-5-10-16(17)21(23)24/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,19,22)
InChIKeyYMIKOUQSGCXYPM-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.69
Rot. Bonds8

About N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide

N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 143174100) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID143174100
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCCC(CC)NC(=O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H27N3O5S/c1-3-8-15(4-2)19-18(22)14-9-7-12-20(13-14)27(25,26)17-11-6-5-10-16(17)21(23)24/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,19,22)
InChIKeyYMIKOUQSGCXYPM-UHFFFAOYSA-N
XLogP2.69
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.69
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-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
1-naphthalen-2-ylsulfonyl-N-pentan-2-ylpiperidine-3-carboxamide
CID 4684175
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779925
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide (CID 143174100) is N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide is CCCC(CC)NC(=O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YMIKOUQSGCXYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-8-15(4-2)19-18(22)14-9-7-12-20(13-14)27(25,26)17-11-6-5-10-16(17)21(23)24/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,19,22).
What are the key properties of N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 143174100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).