5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride

C13H15BrClNO4S — CID 82911753

IUPAC5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCC(=O)NCC1CC1
InChIInChI=1S/C13H15BrClNO4S/c1-8-4-10(14)5-11(21(15,18)19)13(8)20-7-12(17)16-6-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyRJOUOTBLJNFWMT-UHFFFAOYSA-N
MW396.69 g/mol
LogP2.59
Rot. Bonds6

About 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride

5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride (PubChem CID 82911753) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
PubChem CID82911753
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCC(=O)NCC1CC1
InChIInChI=1S/C13H15BrClNO4S/c1-8-4-10(14)5-11(21(15,18)19)13(8)20-7-12(17)16-6-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyRJOUOTBLJNFWMT-UHFFFAOYSA-N
XLogP2.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82909707
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-ethylacetamide
CID 82915317
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911745
5-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82921961
5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82911732
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9338815
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9338818
2-(2-acetyl-6-amino-4-bromophenoxy)-N-(cyclopropylmethyl)acetamide
CID 116541398
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride (CID 82911753) is 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OCC(=O)NCC1CC1.
What is the InChIKey of 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
The InChIKey is RJOUOTBLJNFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c1-8-4-10(14)5-11(21(15,18)19)13(8)20-7-12(17)16-6-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride?
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride has a molecular weight of 396.69 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82911753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).