3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride

C13H17BrClNO4S — CID 82914083

IUPAC3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
SMILESCCN(CC)C(=O)C(C)Oc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C13H17BrClNO4S/c1-4-16(5-2)13(17)9(3)20-12-7-6-10(8-11(12)14)21(15,18)19/h6-9H,4-5H2,1-3H3
InChIKeyRXVKNPHAHPYDKA-UHFFFAOYSA-N
MW398.71 g/mol
LogP3.01
Rot. Bonds6

About 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride

3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride (PubChem CID 82914083) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
PubChem CID82914083
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
SMILESCCN(CC)C(=O)C(C)Oc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C13H17BrClNO4S/c1-4-16(5-2)13(17)9(3)20-12-7-6-10(8-11(12)14)21(15,18)19/h6-9H,4-5H2,1-3H3
InChIKeyRXVKNPHAHPYDKA-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-5-fluorophenoxy)-N,N-diethylpropanamide
CID 81494846
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CID 12906196
2-[2-(aminomethyl)-4-bromophenoxy]-N,N-diethylpropanamide
CID 43125653
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220
N,N-diethyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]propanamide
CID 43115697
3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82909746
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82917549
3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913649
2-(2-acetyl-4-aminophenoxy)-N,N-diethylpropanamide
CID 116540885
N,N-diethyl-2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]propanamide
CID 78933708
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-(2-bromo-4-chlorophenoxy)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride (CID 82914083) is 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride is CCN(CC)C(=O)C(C)Oc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
The InChIKey is RXVKNPHAHPYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-4-16(5-2)13(17)9(3)20-12-7-6-10(8-11(12)14)21(15,18)19/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride is sourced from PubChem (CID 82914083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).