N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide

C14H22N2O4S — CID 2899722

IUPACN-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-9(2)14(10(3)4)15-21(19,20)12-7-6-11(5)13(8-12)16(17)18/h6-10,14-15H,1-5H3
InChIKeyACHNOKPVJRROBN-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.86
Rot. Bonds6

About N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide

N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2899722) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2899722
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-9(2)14(10(3)4)15-21(19,20)12-7-6-11(5)13(8-12)16(17)18/h6-10,14-15H,1-5H3
InChIKeyACHNOKPVJRROBN-UHFFFAOYSA-N
XLogP2.86
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.86
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 N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide (CID 2899722) is N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ACHNOKPVJRROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)14(10(3)4)15-21(19,20)12-7-6-11(5)13(8-12)16(17)18/h6-10,14-15H,1-5H3.
What are the key properties of N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2899722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).