2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate

C13H18NO4S- — CID 78429212

IUPAC2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(C)c(S(=O)(=O)NC(C(=O)[O-])C(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)/p-1
InChIKeyRSFWLMSKHBUENF-UHFFFAOYSA-M
MW284.36 g/mol
LogP0.36
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate

2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 78429212) has the molecular formula C13H18NO4S- and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID78429212
Molecular FormulaC13H18NO4S-
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(C)c(S(=O)(=O)NC(C(=O)[O-])C(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)/p-1
InChIKeyRSFWLMSKHBUENF-UHFFFAOYSA-M
XLogP0.36
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
CID 6940754
N-(2,4-dimethylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 53289057
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 55033374
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-2-phenyl-N-propan-2-ylacetamide
CID 110286675

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate (CID 78429212) is 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate is Cc1ccc(C)c(S(=O)(=O)NC(C(=O)[O-])C(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is RSFWLMSKHBUENF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)/p-1.
What are the key properties of 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 284.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 78429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).