3-methyl-4-(4-methylpentoxy)benzenesulfonamide

C13H21NO3S — CID 83158353

IUPAC3-methyl-4-(4-methylpentoxy)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1OCCCC(C)C
InChIInChI=1S/C13H21NO3S/c1-10(2)5-4-8-17-13-7-6-12(9-11(13)3)18(14,15)16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeyCQXWUELLVIXUCA-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.46
Rot. Bonds6

About 3-methyl-4-(4-methylpentoxy)benzenesulfonamide

3-methyl-4-(4-methylpentoxy)benzenesulfonamide (PubChem CID 83158353) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpentoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-4-(4-methylpentoxy)benzenesulfonamide
PubChem CID83158353
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-methyl-4-(4-methylpentoxy)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1OCCCC(C)C
InChIInChI=1S/C13H21NO3S/c1-10(2)5-4-8-17-13-7-6-12(9-11(13)3)18(14,15)16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeyCQXWUELLVIXUCA-UHFFFAOYSA-N
XLogP2.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylpentoxy)benzenesulfonamide?
The IUPAC name of 3-methyl-4-(4-methylpentoxy)benzenesulfonamide (CID 83158353) is 3-methyl-4-(4-methylpentoxy)benzenesulfonamide.
What is the SMILES notation for 3-methyl-4-(4-methylpentoxy)benzenesulfonamide?
The canonical SMILES for 3-methyl-4-(4-methylpentoxy)benzenesulfonamide is Cc1cc(S(N)(=O)=O)ccc1OCCCC(C)C.
What is the InChIKey of 3-methyl-4-(4-methylpentoxy)benzenesulfonamide?
The InChIKey is CQXWUELLVIXUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(2)5-4-8-17-13-7-6-12(9-11(13)3)18(14,15)16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 3-methyl-4-(4-methylpentoxy)benzenesulfonamide?
3-methyl-4-(4-methylpentoxy)benzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpentoxy)benzenesulfonamide is sourced from PubChem (CID 83158353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).