2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

C13H18ClNO4S — CID 65367764

IUPAC2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO4S/c1-9(2)6-7-15-13(16)10-4-5-11(19-3)12(8-10)20(14,17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyUJBXDITZVHYSHY-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.40
Rot. Bonds6

About 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65367764) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID65367764
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO4S/c1-9(2)6-7-15-13(16)10-4-5-11(19-3)12(8-10)20(14,17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyUJBXDITZVHYSHY-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
2-methoxy-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65397770
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
4-methoxy-3-methylsulfonyl-N-(2-propan-2-yloxyethyl)benzamide
CID 110610417
3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
CID 113068223
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36618425
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (CID 65367764) is 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is COc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is UJBXDITZVHYSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)6-7-15-13(16)10-4-5-11(19-3)12(8-10)20(14,17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).