3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride

C12H13BrClNO4S — CID 65371615

IUPAC3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(Br)cc(C(=O)NCC2CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13BrClNO4S/c1-19-11-9(13)4-8(5-10(11)20(14,17)18)12(16)15-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyNJNAYZJPEHGRKI-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.53
Rot. Bonds5

About 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride

3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride (PubChem CID 65371615) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
PubChem CID65371615
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(Br)cc(C(=O)NCC2CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13BrClNO4S/c1-19-11-9(13)4-8(5-10(11)20(14,17)18)12(16)15-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyNJNAYZJPEHGRKI-UHFFFAOYSA-N
XLogP2.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367557
3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65369014
3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370671
4-bromo-N-(cyclopropylmethyl)-3-fluoro-5-sulfamoylbenzamide
CID 65373308
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
3-bromo-N-cyclobutyl-4-methoxy-5-sulfamoylbenzamide
CID 65386150
5-(cyclobutylmethylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370930
5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 115408885
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
3-bromo-5-methoxy-N-(piperidin-3-ylmethyl)-4-propoxybenzamide
CID 119461766
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
4-[(4-ethylcyclohexyl)methylcarbamoyl]thiophene-2-sulfonyl chloride
CID 65397370

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride (CID 65371615) is 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride is COc1c(Br)cc(C(=O)NCC2CC2)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
The InChIKey is NJNAYZJPEHGRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c1-19-11-9(13)4-8(5-10(11)20(14,17)18)12(16)15-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride?
3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride has a molecular weight of 382.66 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 65371615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).