N-(4-bromobutyl)-2-methylpropane-2-sulfonamide

C8H18BrNO2S — CID 106846799

IUPACN-(4-bromobutyl)-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCBr
InChIInChI=1S/C8H18BrNO2S/c1-8(2,3)13(11,12)10-7-5-4-6-9/h10H,4-7H2,1-3H3
InChIKeyFGCGRSCGVDTCGF-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.88
Rot. Bonds5

About N-(4-bromobutyl)-2-methylpropane-2-sulfonamide

N-(4-bromobutyl)-2-methylpropane-2-sulfonamide (PubChem CID 106846799) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is N-(4-bromobutyl)-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2-methylpropane-2-sulfonamide
PubChem CID106846799
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC NameN-(4-bromobutyl)-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCBr
InChIInChI=1S/C8H18BrNO2S/c1-8(2,3)13(11,12)10-7-5-4-6-9/h10H,4-7H2,1-3H3
InChIKeyFGCGRSCGVDTCGF-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2-methylpropane-2-sulfonamide?
The IUPAC name of N-(4-bromobutyl)-2-methylpropane-2-sulfonamide (CID 106846799) is N-(4-bromobutyl)-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-(4-bromobutyl)-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-(4-bromobutyl)-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-2-methylpropane-2-sulfonamide?
The InChIKey is FGCGRSCGVDTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-8(2,3)13(11,12)10-7-5-4-6-9/h10H,4-7H2,1-3H3.
What are the key properties of N-(4-bromobutyl)-2-methylpropane-2-sulfonamide?
N-(4-bromobutyl)-2-methylpropane-2-sulfonamide has a molecular weight of 272.21 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 106846799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).