3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride

C9H11BrClNO5S2 — CID 55014257

IUPAC3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride
SMILESCOCCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C9H11BrClNO5S2/c1-17-4-5-18(13,14)12-9-3-2-7(6-8(9)10)19(11,15)16/h2-3,6,12H,4-5H2,1H3
InChIKeyNLUKPOQKCSVEST-UHFFFAOYSA-N
MW392.68 g/mol
LogP1.76
Rot. Bonds6

About 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride

3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride (PubChem CID 55014257) has the molecular formula C9H11BrClNO5S2 and a molecular weight of 392.68 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride
PubChem CID55014257
Molecular FormulaC9H11BrClNO5S2
Molecular Weight392.68 g/mol
Exact Mass390.90
IUPAC Name3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride
SMILESCOCCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C9H11BrClNO5S2/c1-17-4-5-18(13,14)12-9-3-2-7(6-8(9)10)19(11,15)16/h2-3,6,12H,4-5H2,1H3
InChIKeyNLUKPOQKCSVEST-UHFFFAOYSA-N
XLogP1.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(tert-butylsulfonylamino)benzenesulfonyl chloride
CID 63689163
3-chloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride
CID 63245877
N-(6-bromo-2-methyl-3-pyridinyl)-2-methoxyethanesulfonamide
CID 103907799
3-chloro-4-(3-methoxypropylsulfonylamino)benzenesulfonamide
CID 63290463
3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide
CID 63666622
N-(3-amino-4-bromophenyl)-2-methoxyethanesulfonamide
CID 79768293
3-(butylsulfonylamino)-4-methoxybenzenesulfonyl chloride
CID 43322394
N-(2-bromo-4-methoxyphenyl)ethanesulfonamide
CID 171393230
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240
3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
CID 55009840
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
4-chloro-3-(2-methoxyethylsulfonylamino)benzoic acid
CID 55010075

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride (CID 55014257) is 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride is COCCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride?
The InChIKey is NLUKPOQKCSVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO5S2/c1-17-4-5-18(13,14)12-9-3-2-7(6-8(9)10)19(11,15)16/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride?
3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride has a molecular weight of 392.68 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 55014257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).