4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide

C16H26ClNO2S — CID 19684239

IUPAC4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C16H26ClNO2S/c1-5-6-7-8-9-14(4)18-21(19,20)16-11-12(2)15(17)10-13(16)3/h10-11,14,18H,5-9H2,1-4H3
InChIKeyYWMFNFGZMINNEO-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.59
Rot. Bonds8

About 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide

4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide (PubChem CID 19684239) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
PubChem CID19684239
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC Name4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
SMILESCCCCCCC(C)NS(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C16H26ClNO2S/c1-5-6-7-8-9-14(4)18-21(19,20)16-11-12(2)15(17)10-13(16)3/h10-11,14,18H,5-9H2,1-4H3
InChIKeyYWMFNFGZMINNEO-UHFFFAOYSA-N
XLogP4.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-hexyl-2,5-dimethylbenzenesulfonamide
CID 19681262
2-amino-5-chloro-N-octan-2-ylbenzenesulfonamide
CID 63402410
2,5-dichloro-4-methyl-N-nonan-2-ylaniline
CID 104726304
4-chloro-N-(2-ethylhexyl)-2,5-dimethylbenzenesulfonamide
CID 19681669
N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide
CID 42065856
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832
3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
CID 103077309
2-hydroxy-N-octan-2-ylbenzenesulfonamide
CID 81241205
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741
N-[1-(4-butan-2-ylphenyl)ethyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 22204761
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide (CID 19684239) is 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide is CCCCCCC(C)NS(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide?
The InChIKey is YWMFNFGZMINNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-5-6-7-8-9-14(4)18-21(19,20)16-11-12(2)15(17)10-13(16)3/h10-11,14,18H,5-9H2,1-4H3.
What are the key properties of 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide?
4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide has a molecular weight of 331.91 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19684239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).