N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide

C9H20ClNO4S2 — CID 106158833

IUPACN-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
SMILESCC(CCl)CCCNS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-9(8-10)4-3-5-11-17(14,15)7-6-16(2,12)13/h9,11H,3-8H2,1-2H3
InChIKeyQBGWXQWIHONABU-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.61
Rot. Bonds9

About N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide

N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide (PubChem CID 106158833) has the molecular formula C9H20ClNO4S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
PubChem CID106158833
Molecular FormulaC9H20ClNO4S2
Molecular Weight305.85 g/mol
Exact Mass305.05
IUPAC NameN-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
SMILESCC(CCl)CCCNS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-9(8-10)4-3-5-11-17(14,15)7-6-16(2,12)13/h9,11H,3-8H2,1-2H3
InChIKeyQBGWXQWIHONABU-UHFFFAOYSA-N
XLogP0.61
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 50.61
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

N-(5-chloro-4-methylpentyl)-3-methylbutane-1-sulfonamide
CID 106158943
N-(5-chloro-4-methylpentyl)-2-methoxyethanesulfonamide
CID 106158927
1-chloro-2-methyl-6-methylsulfonylhexane
CID 64666944
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide
CID 64911861
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
CID 106245439
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031
5-chloro-4-methyl-N-(2-propan-2-ylsulfonylethyl)pentan-1-amine
CID 106153515
N-(5-chloro-4-methylpentyl)cyclopentanesulfonamide
CID 106158932
N-(4-hydroxypentyl)-3-methylbutane-1-sulfonamide
CID 107271294
4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848
N-(5-bromo-4-methylpentyl)methanesulfonamide
CID 106158701

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide (CID 106158833) is N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide is CC(CCl)CCCNS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is QBGWXQWIHONABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S2/c1-9(8-10)4-3-5-11-17(14,15)7-6-16(2,12)13/h9,11H,3-8H2,1-2H3.
What are the key properties of N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide?
N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 305.85 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 106158833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).