N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide

C10H22BrNO3S — CID 80670145

IUPACN-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)CCCOC
InChIInChI=1S/C10H22BrNO3S/c1-3-4-7-12(8-6-11)16(13,14)10-5-9-15-2/h3-10H2,1-2H3
InChIKeyGFJGFEQTFGWZII-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.85
Rot. Bonds10

About N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide

N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide (PubChem CID 80670145) has the molecular formula C10H22BrNO3S and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide
PubChem CID80670145
Molecular FormulaC10H22BrNO3S
Molecular Weight316.26 g/mol
Exact Mass315.05
IUPAC NameN-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)CCCOC
InChIInChI=1S/C10H22BrNO3S/c1-3-4-7-12(8-6-11)16(13,14)10-5-9-15-2/h3-10H2,1-2H3
InChIKeyGFJGFEQTFGWZII-UHFFFAOYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide
CID 107492733
N-(2-bromoethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 107492934
N,N-dibutyl-2-methoxyethanesulfonamide
CID 89281487
N-butyl-2-methoxy-N-propylethanesulfonamide
CID 89281662
N-ethyl-2-methoxy-N-propylethanesulfonamide
CID 123769076
N,N-diethyl-3-methoxypropane-1-sulfonamide
CID 63931818
4-Bromo-1-(3-methoxypropanesulfonyl)piperidine
CID 75539660
N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide
CID 80666833
N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide
CID 80666896
3-Bromo-1-(2-ethoxyethylsulfonyl)pyrrolidine
CID 80667750
N-(2-bromopropyl)-N-methyl-2-propan-2-yloxyethanesulfonamide
CID 80667757
N-(2-bromoethyl)-N-cyclopropyl-2-ethoxyethanesulfonamide
CID 80667901

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide (CID 80670145) is N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide is CCCCN(CCBr)S(=O)(=O)CCCOC.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide?
The InChIKey is GFJGFEQTFGWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrNO3S/c1-3-4-7-12(8-6-11)16(13,14)10-5-9-15-2/h3-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide?
N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide has a molecular weight of 316.26 g/mol, XLogP of 1.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 80670145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).