3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride

C13H17BrClNO4S — CID 65370671

IUPAC3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1c(Br)cc(C(=O)NC(C)C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-7(2)8(3)16-13(17)9-5-10(14)12(20-4)11(6-9)21(15,18)19/h5-8H,1-4H3,(H,16,17)
InChIKeyNXJJTOIJCZLEGA-UHFFFAOYSA-N
MW398.71 g/mol
LogP3.16
Rot. Bonds5

About 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride

3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370671) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370671
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1c(Br)cc(C(=O)NC(C)C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-7(2)8(3)16-13(17)9-5-10(14)12(20-4)11(6-9)21(15,18)19/h5-8H,1-4H3,(H,16,17)
InChIKeyNXJJTOIJCZLEGA-UHFFFAOYSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.16
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-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65371615
3-bromo-4-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 81488768
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
5-(1-cyclopropylethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65370368
3,5-dibromo-N-(3-methylbutan-2-yl)benzamide
CID 107980064
3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 81488328
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
3-[(4-bromophenyl)sulfamoyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 43016571
3-fluoro-4-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 65374852

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65370671) is 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride is COc1c(Br)cc(C(=O)NC(C)C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is NXJJTOIJCZLEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-7(2)8(3)16-13(17)9-5-10(14)12(20-4)11(6-9)21(15,18)19/h5-8H,1-4H3,(H,16,17).
What are the key properties of 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).