N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide

C13H19NO5S — CID 47115056

IUPACN-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C13H19NO5S/c1-9(2)7-13(15)14-20(16,17)10-5-6-11(18-3)12(8-10)19-4/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyXORJZDSWLMLFLF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.55
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide

N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide (PubChem CID 47115056) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide
PubChem CID47115056
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC NameN-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C13H19NO5S/c1-9(2)7-13(15)14-20(16,17)10-5-6-11(18-3)12(8-10)19-4/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyXORJZDSWLMLFLF-UHFFFAOYSA-N
XLogP1.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-3-methylsulfanylpropanamide
CID 95177968
N-(4-bromophenyl)sulfonyl-3-methylbutanamide
CID 47108774
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 126128860
N-(3,4-dimethoxyphenyl)sulfonyl-2-indol-1-ylacetamide
CID 75404791
ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N,N-diethylpropanamide
CID 3970526
N-[(2S)-1-aminopropan-2-yl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 120509148
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine
CID 7197497
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
3,4-dimethoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824781
3,4-dimethoxy-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302868

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide (CID 47115056) is N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide is COc1ccc(S(=O)(=O)NC(=O)CC(C)C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide?
The InChIKey is XORJZDSWLMLFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)7-13(15)14-20(16,17)10-5-6-11(18-3)12(8-10)19-4/h5-6,8-9H,7H2,1-4H3,(H,14,15).
What are the key properties of N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide?
N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide has a molecular weight of 301.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide is sourced from PubChem (CID 47115056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).