5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride

C13H15BrClNO4S — CID 82911732

IUPAC5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OC(C)C(=O)NC1CC1
InChIInChI=1S/C13H15BrClNO4S/c1-7-5-9(14)6-11(21(15,18)19)12(7)20-8(2)13(17)16-10-3-4-10/h5-6,8,10H,3-4H2,1-2H3,(H,16,17)
InChIKeyGOUWEQTWBZNVPY-UHFFFAOYSA-N
MW396.69 g/mol
LogP2.73
Rot. Bonds5

About 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride

5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride (PubChem CID 82911732) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
PubChem CID82911732
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OC(C)C(=O)NC1CC1
InChIInChI=1S/C13H15BrClNO4S/c1-7-5-9(14)6-11(21(15,18)19)12(7)20-8(2)13(17)16-10-3-4-10/h5-6,8,10H,3-4H2,1-2H3,(H,16,17)
InChIKeyGOUWEQTWBZNVPY-UHFFFAOYSA-N
XLogP2.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
CID 82916560
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
2-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 103520360
5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64748486
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
2-(2-amino-4-bromo-6-methylphenoxy)-N-methylpropanamide
CID 79842993
5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63861766
2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-cyclohexylbenzamide
CID 4961027
2-(4-bromo-3,5-dimethylphenoxy)-N-cyclopentylpropanamide
CID 107723816
(2R)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832797
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride (CID 82911732) is 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OC(C)C(=O)NC1CC1.
What is the InChIKey of 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
The InChIKey is GOUWEQTWBZNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c1-7-5-9(14)6-11(21(15,18)19)12(7)20-8(2)13(17)16-10-3-4-10/h5-6,8,10H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride has a molecular weight of 396.69 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).