4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide

C12H18N2O4S — CID 2956165

IUPAC4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-9(2)6-7-13-19(17,18)11-5-4-10(3)12(8-11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyWJJIVYUGNPDDGN-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.23
Rot. Bonds6

About 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide

4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide (PubChem CID 2956165) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
PubChem CID2956165
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-9(2)6-7-13-19(17,18)11-5-4-10(3)12(8-11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyWJJIVYUGNPDDGN-UHFFFAOYSA-N
XLogP2.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide (CID 2956165) is 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
The InChIKey is WJJIVYUGNPDDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(2)6-7-13-19(17,18)11-5-4-10(3)12(8-11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2956165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).