N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide

C8H18ClNO5S2 — CID 106245439

IUPACN-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO5S2/c1-15-7-8(9)3-4-10-17(13,14)6-5-16(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyVQLSSKDXMWZNBO-UHFFFAOYSA-N
MW307.82 g/mol
LogP-0.41
Rot. Bonds9

About N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide

N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide (PubChem CID 106245439) has the molecular formula C8H18ClNO5S2 and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
PubChem CID106245439
Molecular FormulaC8H18ClNO5S2
Molecular Weight307.82 g/mol
Exact Mass307.03
IUPAC NameN-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO5S2/c1-15-7-8(9)3-4-10-17(13,14)6-5-16(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyVQLSSKDXMWZNBO-UHFFFAOYSA-N
XLogP-0.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 106158833
N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
CID 106245506
N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide
CID 64911861
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide
CID 106243933
N-(3-chloro-4-methoxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106245504
N-(3-chloro-4-methoxybutyl)morpholine-4-sulfonamide
CID 106245433
N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide
CID 106245684
N-(1-amino-3-methoxypropan-2-yl)-2-methylsulfonylethanesulfonamide
CID 106181408
N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
CID 106245434
N-(5-chloro-4-methylpentyl)-2-methoxyethanesulfonamide
CID 106158927
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
N-(3-chloro-4-methoxybutyl)-1H-imidazole-5-sulfonamide
CID 106245540

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide (CID 106245439) is N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide is COCC(Cl)CCNS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is VQLSSKDXMWZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO5S2/c1-15-7-8(9)3-4-10-17(13,14)6-5-16(2,11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide?
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 307.82 g/mol, XLogP of -0.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 106245439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).