2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide

C14H23BrClNO2S2 — CID 79488410

IUPAC2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1cc(CCl)sc1Br
InChIInChI=1S/C14H23BrClNO2S2/c1-5-11(6-2)17(9-10(3)4)21(18,19)13-7-12(8-16)20-14(13)15/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyMIIXTVVYBGICTM-UHFFFAOYSA-N
MW416.83 g/mol
LogP5.08
Rot. Bonds8

About 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide

2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide (PubChem CID 79488410) has the molecular formula C14H23BrClNO2S2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide
PubChem CID79488410
Molecular FormulaC14H23BrClNO2S2
Molecular Weight416.83 g/mol
Exact Mass415.00
IUPAC Name2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1cc(CCl)sc1Br
InChIInChI=1S/C14H23BrClNO2S2/c1-5-11(6-2)17(9-10(3)4)21(18,19)13-7-12(8-16)20-14(13)15/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyMIIXTVVYBGICTM-UHFFFAOYSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344
2-amino-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79484270
3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 79490962
1-chloro-N-(2-methylpropyl)-N-pentan-3-ylmethanesulfonamide
CID 79488883
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63400840
3-amino-2-methyl-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490206
2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide
CID 79308837
5-bromo-4-[propan-2-yl(propyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43269299
4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide
CID 79488616
3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490220
5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
CID 112667165
2,5-dibromo-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-3-sulfonamide
CID 43574662

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide (CID 79488410) is 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide is CCC(CC)N(CC(C)C)S(=O)(=O)c1cc(CCl)sc1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide?
The InChIKey is MIIXTVVYBGICTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrClNO2S2/c1-5-11(6-2)17(9-10(3)4)21(18,19)13-7-12(8-16)20-14(13)15/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide?
2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide has a molecular weight of 416.83 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide is sourced from PubChem (CID 79488410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).