2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride

C10H11BrClNO4S — CID 82921454

IUPAC2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCCC(N)=O
InChIInChI=1S/C10H11BrClNO4S/c1-6-4-7(11)5-8(18(12,15)16)10(6)17-3-2-9(13)14/h4-5H,2-3H2,1H3,(H2,13,14)
InChIKeyLGUPYNBTDALEFR-UHFFFAOYSA-N
MW356.63 g/mol
LogP1.94
Rot. Bonds5

About 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride

2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride (PubChem CID 82921454) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
PubChem CID82921454
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC Name2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCCC(N)=O
InChIInChI=1S/C10H11BrClNO4S/c1-6-4-7(11)5-8(18(12,15)16)10(6)17-3-2-9(13)14/h4-5H,2-3H2,1H3,(H2,13,14)
InChIKeyLGUPYNBTDALEFR-UHFFFAOYSA-N
XLogP1.94
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911745
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399
5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82911733
3-(2,6-dimethyl-4-sulfamoylphenoxy)propanamide
CID 82913119
5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527410
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82910616
2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911960
5-bromo-3-methyl-2-[(3-methylphenyl)methoxy]benzenesulfonyl chloride
CID 63216758

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride?
The IUPAC name of 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride (CID 82921454) is 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OCCC(N)=O.
What is the InChIKey of 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride?
The InChIKey is LGUPYNBTDALEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c1-6-4-7(11)5-8(18(12,15)16)10(6)17-3-2-9(13)14/h4-5H,2-3H2,1H3,(H2,13,14).
What are the key properties of 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride?
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride has a molecular weight of 356.63 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82921454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).