N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide

C9H20ClNO4S2 — CID 63396853

IUPACN-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-3-4-6-11(7-5-10)17(14,15)9-8-16(2,12)13/h3-9H2,1-2H3
InChIKeyIOUPSXNXXLKDRW-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.70
Rot. Bonds9

About N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide

N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide (PubChem CID 63396853) has the molecular formula C9H20ClNO4S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide
PubChem CID63396853
Molecular FormulaC9H20ClNO4S2
Molecular Weight305.85 g/mol
Exact Mass305.05
IUPAC NameN-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-3-4-6-11(7-5-10)17(14,15)9-8-16(2,12)13/h3-9H2,1-2H3
InChIKeyIOUPSXNXXLKDRW-UHFFFAOYSA-N
XLogP0.70
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-3-chloropropane-1-sulfonamide
CID 14598843
N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine
CID 54503087
N-butyl-2-chloro-N-ethylethanesulfonamide
CID 60722891
N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride
CID 86131634
N-butyl-3-chloro-N-propylpropane-1-sulfonamide
CID 89281737
N,N-dibutyl-2-chloroethanesulfonamide
CID 14598842
N-butyl-3-chloro-N-ethylpropane-1-sulfonamide
CID 43654059
N-(2-chloroethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide
CID 55188208
N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 63386698
N-(2-chloroethyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 63386832
N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 63386948
2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
CID 63387472

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide (CID 63396853) is N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide is CCCCN(CCCl)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is IOUPSXNXXLKDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S2/c1-3-4-6-11(7-5-10)17(14,15)9-8-16(2,12)13/h3-9H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide?
N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 305.85 g/mol, XLogP of 0.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63396853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).