1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine

C13H20N4O6S2 — CID 100673956

IUPAC1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine
SMILESCNS(=O)(=O)NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C13H20N4O6S2/c1-10-9-12(3-4-13(10)17(18)19)24(20,21)16-7-5-11(6-8-16)15-25(22,23)14-2/h3-4,9,11,14-15H,5-8H2,1-2H3
InChIKeyBPHQISBWCPEHLV-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.11
Rot. Bonds6

About 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine

1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine (PubChem CID 100673956) has the molecular formula C13H20N4O6S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine
PubChem CID100673956
Molecular FormulaC13H20N4O6S2
Molecular Weight392.46 g/mol
Exact Mass392.08
IUPAC Name1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine
SMILESCNS(=O)(=O)NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C13H20N4O6S2/c1-10-9-12(3-4-13(10)17(18)19)24(20,21)16-7-5-11(6-8-16)15-25(22,23)14-2/h3-4,9,11,14-15H,5-8H2,1-2H3
InChIKeyBPHQISBWCPEHLV-UHFFFAOYSA-N
XLogP0.11
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.11
H-Bond Donors ≤ 52
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

3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
CID 24607590
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
CID 55483004
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 133340791
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine (CID 100673956) is 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine is CNS(=O)(=O)NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine?
The InChIKey is BPHQISBWCPEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6S2/c1-10-9-12(3-4-13(10)17(18)19)24(20,21)16-7-5-11(6-8-16)15-25(22,23)14-2/h3-4,9,11,14-15H,5-8H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine?
1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine has a molecular weight of 392.46 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine is sourced from PubChem (CID 100673956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).