N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

C15H23N3O4S — CID 9281950

IUPACN-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCC(C)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-12(2)11-16-14-7-6-13(10-15(14)18(19)20)23(21,22)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3
InChIKeyUPCHIIZCLSJFAL-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.84
Rot. Bonds6

About N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 9281950) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID9281950
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCC(C)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-12(2)11-16-14-7-6-13(10-15(14)18(19)20)23(21,22)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3
InChIKeyUPCHIIZCLSJFAL-UHFFFAOYSA-N
XLogP2.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.84
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

(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 9281950) is N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is CC(C)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is UPCHIIZCLSJFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12(2)11-16-14-7-6-13(10-15(14)18(19)20)23(21,22)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 341.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 9281950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).