5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride

C13H17BrClNO4S — CID 82911745

IUPAC5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCC(=O)N(C)C(C)C
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)16(4)12(17)7-20-13-9(3)5-10(14)6-11(13)21(15,18)19/h5-6,8H,7H2,1-4H3
InChIKeyJTZGNDCCCGXQKT-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.93
Rot. Bonds5

About 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82911745) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82911745
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCC(=O)N(C)C(C)C
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)16(4)12(17)7-20-13-9(3)5-10(14)6-11(13)21(15,18)19/h5-6,8H,7H2,1-4H3
InChIKeyJTZGNDCCCGXQKT-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 82916982
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82911732
2-(4-bromo-2,6-dimethylphenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856630
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-propan-2-ylacetamide
CID 82915401
5-bromo-3-methyl-2-[(3-methylphenyl)methoxy]benzenesulfonyl chloride
CID 63216758
2-(2-formyl-6-methylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 112611070
5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64748486
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 63216968

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride (CID 82911745) is 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OCC(=O)N(C)C(C)C.
What is the InChIKey of 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is JTZGNDCCCGXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-8(2)16(4)12(17)7-20-13-9(3)5-10(14)6-11(13)21(15,18)19/h5-6,8H,7H2,1-4H3.
What are the key properties of 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).