2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride

C13H18ClNO4S — CID 65368816

IUPAC2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCCC(C)NC(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-5-9(2)15-13(16)10-6-7-11(19-3)12(8-10)20(14,17)18/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyWXNFKWDVEZNNAW-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.54
Rot. Bonds6

About 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride

2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368816) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368816
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCCC(C)NC(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-5-9(2)15-13(16)10-6-7-11(19-3)12(8-10)20(14,17)18/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyWXNFKWDVEZNNAW-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylsulfamoyl)-4-methoxy-N-[(2S)-pentan-2-yl]benzamide
CID 25419357
4-methoxy-3-(methylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 40742236
2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631
2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65367764
N-butan-2-yl-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 17027131
N-[(2R)-butan-2-yl]-4-methoxy-3-sulfamoylbenzamide
CID 96561901
2-ethyl-5-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65397858
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816
4-methoxy-N-(4-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 65381397
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65368816) is 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride is CCCC(C)NC(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is WXNFKWDVEZNNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-4-5-9(2)15-13(16)10-6-7-11(19-3)12(8-10)20(14,17)18/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride?
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).