N-(3-bromopropyl)-3-methylbutane-1-sulfonamide

C8H18BrNO2S — CID 63857861

IUPACN-(3-bromopropyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCCCBr
InChIInChI=1S/C8H18BrNO2S/c1-8(2)4-7-13(11,12)10-6-3-5-9/h8,10H,3-7H2,1-2H3
InChIKeyAZZSJYYVVVXNLE-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.74
Rot. Bonds7

About N-(3-bromopropyl)-3-methylbutane-1-sulfonamide

N-(3-bromopropyl)-3-methylbutane-1-sulfonamide (PubChem CID 63857861) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-methylbutane-1-sulfonamide
PubChem CID63857861
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC NameN-(3-bromopropyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCCCBr
InChIInChI=1S/C8H18BrNO2S/c1-8(2)4-7-13(11,12)10-6-3-5-9/h8,10H,3-7H2,1-2H3
InChIKeyAZZSJYYVVVXNLE-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.74
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-(3-bromopropyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(3-bromopropyl)-3-methylbutane-1-sulfonamide (CID 63857861) is N-(3-bromopropyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(3-bromopropyl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NCCCBr.
What is the InChIKey of N-(3-bromopropyl)-3-methylbutane-1-sulfonamide?
The InChIKey is AZZSJYYVVVXNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-8(2)4-7-13(11,12)10-6-3-5-9/h8,10H,3-7H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-3-methylbutane-1-sulfonamide?
N-(3-bromopropyl)-3-methylbutane-1-sulfonamide has a molecular weight of 272.21 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 63857861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).