3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride

C13H18ClNO4S — CID 82917075

IUPAC3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NCC(C)C
InChIInChI=1S/C13H18ClNO4S/c1-9(2)7-15-13(16)8-19-12-5-4-11(6-10(12)3)20(14,17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyNXPSPNAVLCJBFM-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.07
Rot. Bonds6

About 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride

3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82917075) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82917075
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NCC(C)C
InChIInChI=1S/C13H18ClNO4S/c1-9(2)7-15-13(16)8-19-12-5-4-11(6-10(12)3)20(14,17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyNXPSPNAVLCJBFM-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911319
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82917868
N-(2-methoxyethyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126385177
3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911316
N-(3-methylbutyl)-2-(2-methyl-4-sulfamoylphenoxy)acetamide
CID 82910962
N-(furan-2-ylmethyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 1243341
N-(2,6-dichlorophenyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 5001110
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 1266199
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906385
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 3619640
2-(2,4-dimethylphenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914299

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82917075) is 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NCC(C)C.
What is the InChIKey of 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is NXPSPNAVLCJBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)7-15-13(16)8-19-12-5-4-11(6-10(12)3)20(14,17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82917075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).