N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide

C12H24BrNO2S — CID 80668971

IUPACN-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C12H24BrNO2S/c1-2-3-11-17(15,16)14(10-9-13)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyDJZCFAYTEBTDNT-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.15
Rot. Bonds7

About N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide

N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide (PubChem CID 80668971) has the molecular formula C12H24BrNO2S and a molecular weight of 326.30 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide
PubChem CID80668971
Molecular FormulaC12H24BrNO2S
Molecular Weight326.30 g/mol
Exact Mass325.07
IUPAC NameN-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C12H24BrNO2S/c1-2-3-11-17(15,16)14(10-9-13)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyDJZCFAYTEBTDNT-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide (CID 80668971) is N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide is CCCCS(=O)(=O)N(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide?
The InChIKey is DJZCFAYTEBTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2S/c1-2-3-11-17(15,16)14(10-9-13)12-7-5-4-6-8-12/h12H,2-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide?
N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide has a molecular weight of 326.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclohexylbutane-1-sulfonamide is sourced from PubChem (CID 80668971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).