5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride

C13H18ClNO4S — CID 65396135

IUPAC5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCOCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-9-4-5-11(8-12(9)20(14,17)18)13(16)15-10(2)6-7-19-3/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)
InChIKeyUKDLUMCJAKTNBX-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.08
Rot. Bonds6

About 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride

5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride (PubChem CID 65396135) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
PubChem CID65396135
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCOCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-9-4-5-11(8-12(9)20(14,17)18)13(16)15-10(2)6-7-19-3/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)
InChIKeyUKDLUMCJAKTNBX-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65397858
5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65371017
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370050
4-bromo-N-(4-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 65380192
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
4-methoxy-N-(4-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 65381397
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368514
4-(ethylamino)-N-(4-methoxybutan-2-yl)-3-methylbenzamide
CID 64605746
5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
CID 65368758
N-(1-methoxypropan-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 132702510
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride (CID 65396135) is 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride is COCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is UKDLUMCJAKTNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9-4-5-11(8-12(9)20(14,17)18)13(16)15-10(2)6-7-19-3/h4-5,8,10H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65396135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).