N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide

C9H20ClNO4S2 — CID 107849083

IUPACN-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCCCCCCCl
InChIInChI=1S/C9H20ClNO4S2/c1-16(12,13)8-9-17(14,15)11-7-5-3-2-4-6-10/h11H,2-9H2,1H3
InChIKeyMXTSABRNDFOELK-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.75
Rot. Bonds10

About N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide

N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide (PubChem CID 107849083) has the molecular formula C9H20ClNO4S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
PubChem CID107849083
Molecular FormulaC9H20ClNO4S2
Molecular Weight305.85 g/mol
Exact Mass305.05
IUPAC NameN-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCCCCCCCl
InChIInChI=1S/C9H20ClNO4S2/c1-16(12,13)8-9-17(14,15)11-7-5-3-2-4-6-10/h11H,2-9H2,1H3
InChIKeyMXTSABRNDFOELK-UHFFFAOYSA-N
XLogP0.75
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
N-(5-chloropentyl)methanesulfonamide
CID 107322792
N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 106158833
N-(5-chloropentyl)-2-propan-2-yloxyethanesulfonamide
CID 107322763
1-chloro-4-(2-methylsulfonylethylsulfonyl)butane
CID 63658641
6-chlorohexylsulfamic acid
CID 139889503
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031
4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
CID 116816553
N-octadecylpropane-1-sulfonamide
CID 88827291
N-(5-bromopentyl)-1-methylsulfonylmethanesulfonamide
CID 107323115
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
CID 116816563

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide (CID 107849083) is N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NCCCCCCCl.
What is the InChIKey of N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is MXTSABRNDFOELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S2/c1-16(12,13)8-9-17(14,15)11-7-5-3-2-4-6-10/h11H,2-9H2,1H3.
What are the key properties of N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide?
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 305.85 g/mol, XLogP of 0.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 107849083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).