4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide

C13H21NO3S — CID 2204749

IUPAC4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-11(2)17-10-4-9-14-18(15,16)13-7-5-12(3)6-8-13/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyMFKOBROAHXCAGO-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.09
Rot. Bonds7

About 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide

4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide (PubChem CID 2204749) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
PubChem CID2204749
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-11(2)17-10-4-9-14-18(15,16)13-7-5-12(3)6-8-13/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyMFKOBROAHXCAGO-UHFFFAOYSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.09
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 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide (CID 2204749) is 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The InChIKey is MFKOBROAHXCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-11(2)17-10-4-9-14-18(15,16)13-7-5-12(3)6-8-13/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 2204749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).