3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride

C12H13BrClNO4S — CID 82910326

IUPAC3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESO=C(COc1ccc(S(=O)(=O)Cl)cc1Br)NCC1CC1
InChIInChI=1S/C12H13BrClNO4S/c13-10-5-9(20(14,17)18)3-4-11(10)19-7-12(16)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyBSBUDHWYQIFMOO-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.28
Rot. Bonds6

About 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride

3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82910326) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82910326
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESO=C(COc1ccc(S(=O)(=O)Cl)cc1Br)NCC1CC1
InChIInChI=1S/C12H13BrClNO4S/c13-10-5-9(20(14,17)18)3-4-11(10)19-7-12(16)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyBSBUDHWYQIFMOO-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dibromophenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106122198
5-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82921961
2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82909707
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106123697
3-bromo-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913922
2-(2-amino-4-bromophenoxy)-N-(cyclopropylmethyl)acetamide
CID 65430722
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165
N-(cyclopropylmethyl)-2-(4-methyl-2-sulfamoylphenoxy)acetamide
CID 82921293
3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82909746
N-(cyclopropylmethyl)-2-(2,3-dimethyl-4-sulfamoylphenoxy)acetamide
CID 82913298
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82910326) is 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride is O=C(COc1ccc(S(=O)(=O)Cl)cc1Br)NCC1CC1.
What is the InChIKey of 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is BSBUDHWYQIFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c13-10-5-9(20(14,17)18)3-4-11(10)19-7-12(16)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,16).
What are the key properties of 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 382.66 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).