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

C14H20ClNO4S — CID 82911316

IUPAC3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)COc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H20ClNO4S/c1-5-14(3,4)16-13(17)9-20-12-7-6-11(8-10(12)2)21(15,18)19/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyVKYCIMWOYUMRSR-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.61
Rot. Bonds6

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

3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82911316) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82911316
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)COc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H20ClNO4S/c1-5-14(3,4)16-13(17)9-20-12-7-6-11(8-10(12)2)21(15,18)19/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyVKYCIMWOYUMRSR-UHFFFAOYSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913922
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896
5-bromo-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910923
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82917868
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230900
3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911319
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
2-(5-bromo-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107284240
2-(2-chloro-5-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 78770055
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115869894
3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82918022

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82911316) is 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is CCC(C)(C)NC(=O)COc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is VKYCIMWOYUMRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-5-14(3,4)16-13(17)9-20-12-7-6-11(8-10(12)2)21(15,18)19/h6-8H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride?
3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.61, 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-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).