5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride

C13H18ClNO4S — CID 65368758

IUPAC5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
SMILESCCC(C)NC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-9(2)15-13(16)10-5-6-11(8-19-3)12(7-10)20(14,17)18/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyPNKQSENNVCKLOU-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.29
Rot. Bonds6

About 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride

5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride (PubChem CID 65368758) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
PubChem CID65368758
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
SMILESCCC(C)NC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-4-9(2)15-13(16)10-5-6-11(8-19-3)12(7-10)20(14,17)18/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyPNKQSENNVCKLOU-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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
N-butan-2-yl-4-methoxy-3-(methoxymethyl)benzamide
CID 133179091
2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367566
5-[ethyl(propan-2-yl)carbamoyl]-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370308
5-(cyclobutylmethylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370930
5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135
2-ethyl-5-(2-methoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65368607
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
N-butan-2-yl-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 17027131
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
N-[(2R)-butan-2-yl]-4-methoxy-3-sulfamoylbenzamide
CID 96561901

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride?
The IUPAC name of 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride (CID 65368758) is 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride?
The canonical SMILES for 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride is CCC(C)NC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride?
The InChIKey is PNKQSENNVCKLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-4-9(2)15-13(16)10-5-6-11(8-19-3)12(7-10)20(14,17)18/h5-7,9H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride?
5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).