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

C14H20ClNO4S — CID 82911319

IUPAC3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NCCC(C)C
InChIInChI=1S/C14H20ClNO4S/c1-10(2)6-7-16-14(17)9-20-13-5-4-12(8-11(13)3)21(15,18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
InChIKeySRZZSNOJPQTWEU-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.46
Rot. Bonds7

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

3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82911319) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82911319
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NCCC(C)C
InChIInChI=1S/C14H20ClNO4S/c1-10(2)6-7-16-14(17)9-20-13-5-4-12(8-11(13)3)21(15,18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
InChIKeySRZZSNOJPQTWEU-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylbutyl)-2-(2-methyl-4-sulfamoylphenoxy)acetamide
CID 82910962
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
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
2-(2-amino-4-chlorophenoxy)-N-(3-methylbutyl)acetamide
CID 54957202
N-butyl-2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 126392203
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 115401978
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 65216681
2-[2-(1-aminoethyl)-4-methylphenoxy]-N-(3-methylbutyl)acetamide
CID 61486605
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82911319) is 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NCCC(C)C.
What is the InChIKey of 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is SRZZSNOJPQTWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-10(2)6-7-16-14(17)9-20-13-5-4-12(8-11(13)3)21(15,18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride?
3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).