N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide

C9H20BrNO2S — CID 83180557

IUPACN-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NC(C)CCBr
InChIInChI=1S/C9H20BrNO2S/c1-8(2)5-7-14(12,13)11-9(3)4-6-10/h8-9,11H,4-7H2,1-3H3
InChIKeyPQAABJOKDGJXGW-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.13
Rot. Bonds7

About N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide

N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide (PubChem CID 83180557) has the molecular formula C9H20BrNO2S and a molecular weight of 286.24 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide
PubChem CID83180557
Molecular FormulaC9H20BrNO2S
Molecular Weight286.24 g/mol
Exact Mass285.04
IUPAC NameN-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NC(C)CCBr
InChIInChI=1S/C9H20BrNO2S/c1-8(2)5-7-14(12,13)11-9(3)4-6-10/h8-9,11H,4-7H2,1-3H3
InChIKeyPQAABJOKDGJXGW-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide (CID 83180557) is N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NC(C)CCBr.
What is the InChIKey of N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide?
The InChIKey is PQAABJOKDGJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO2S/c1-8(2)5-7-14(12,13)11-9(3)4-6-10/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide?
N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide has a molecular weight of 286.24 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 83180557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).