2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide

C13H18Br2ClNO2S — CID 63400840

IUPAC2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H18Br2ClNO2S/c1-3-11(4-2)17(8-7-16)20(18,19)13-9-10(14)5-6-12(13)15/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyLIZRQSKMGBZKAY-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.63
Rot. Bonds7

About 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide

2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 63400840) has the molecular formula C13H18Br2ClNO2S and a molecular weight of 447.62 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID63400840
Molecular FormulaC13H18Br2ClNO2S
Molecular Weight447.62 g/mol
Exact Mass444.91
IUPAC Name2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H18Br2ClNO2S/c1-3-11(4-2)17(8-7-16)20(18,19)13-9-10(14)5-6-12(13)15/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyLIZRQSKMGBZKAY-UHFFFAOYSA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854
2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
CID 80672347
2,5-dibromo-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103190536
2,5-dibromo-N,N-di(propan-2-yl)benzenesulfonamide
CID 66619434
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
CID 102693931
N-(3-aminopropyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 113285756

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide (CID 63400840) is 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCCl)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is LIZRQSKMGBZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2ClNO2S/c1-3-11(4-2)17(8-7-16)20(18,19)13-9-10(14)5-6-12(13)15/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide?
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 447.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 63400840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).