N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide

C12H26BrNO2S — CID 106118424

IUPACN-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)CCC(C)C
InChIInChI=1S/C12H26BrNO2S/c1-4-5-12(6-8-13)10-14-17(15,16)9-7-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKeyRYHWCEFGGGYLRZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.15
Rot. Bonds10

About N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide

N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide (PubChem CID 106118424) has the molecular formula C12H26BrNO2S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide
PubChem CID106118424
Molecular FormulaC12H26BrNO2S
Molecular Weight328.32 g/mol
Exact Mass327.09
IUPAC NameN-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)CCC(C)C
InChIInChI=1S/C12H26BrNO2S/c1-4-5-12(6-8-13)10-14-17(15,16)9-7-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKeyRYHWCEFGGGYLRZ-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide (CID 106118424) is N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide is CCCC(CCBr)CNS(=O)(=O)CCC(C)C.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide?
The InChIKey is RYHWCEFGGGYLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrNO2S/c1-4-5-12(6-8-13)10-14-17(15,16)9-7-11(2)3/h11-12,14H,4-10H2,1-3H3.
What are the key properties of N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide?
N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide has a molecular weight of 328.32 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 106118424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).