4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide

C21H29NO2S2 — CID 150838366

IUPAC4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide
SMILESCCCCC(CCCNS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C21H29NO2S2/c1-3-4-9-19(25-20-10-6-5-7-11-20)12-8-17-22-26(23,24)21-15-13-18(2)14-16-21/h5-7,10-11,13-16,19,22H,3-4,8-9,12,17H2,1-2H3
InChIKeyKNLQINIEAVPLOI-UHFFFAOYSA-N
MW391.60 g/mol
LogP5.40
Rot. Bonds11

About 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide

4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide (PubChem CID 150838366) has the molecular formula C21H29NO2S2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide
PubChem CID150838366
Molecular FormulaC21H29NO2S2
Molecular Weight391.60 g/mol
Exact Mass391.16
IUPAC Name4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide
SMILESCCCCC(CCCNS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C21H29NO2S2/c1-3-4-9-19(25-20-10-6-5-7-11-20)12-8-17-22-26(23,24)21-15-13-18(2)14-16-21/h5-7,10-11,13-16,19,22H,3-4,8-9,12,17H2,1-2H3
InChIKeyKNLQINIEAVPLOI-UHFFFAOYSA-N
XLogP5.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.40
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-(4-phenylsulfanyloctyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide (CID 150838366) is 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide is CCCCC(CCCNS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1.
What is the InChIKey of 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide?
The InChIKey is KNLQINIEAVPLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S2/c1-3-4-9-19(25-20-10-6-5-7-11-20)12-8-17-22-26(23,24)21-15-13-18(2)14-16-21/h5-7,10-11,13-16,19,22H,3-4,8-9,12,17H2,1-2H3.
What are the key properties of 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide?
4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide has a molecular weight of 391.60 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-phenylsulfanyloctyl)benzenesulfonamide is sourced from PubChem (CID 150838366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).