methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate

C11H16BrNO4S2 — CID 79988235

IUPACmethyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cc(C)c(Br)s1)C(C)C
InChIInChI=1S/C11H16BrNO4S2/c1-6(2)9(11(14)17-4)13-19(15,16)8-5-7(3)10(12)18-8/h5-6,9,13H,1-4H3
InChIKeyQYOBQAZTZOVWOP-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate

methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 79988235) has the molecular formula C11H16BrNO4S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
PubChem CID79988235
Molecular FormulaC11H16BrNO4S2
Molecular Weight370.29 g/mol
Exact Mass368.97
IUPAC Namemethyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cc(C)c(Br)s1)C(C)C
InChIInChI=1S/C11H16BrNO4S2/c1-6(2)9(11(14)17-4)13-19(15,16)8-5-7(3)10(12)18-8/h5-6,9,13H,1-4H3
InChIKeyQYOBQAZTZOVWOP-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanethioamide
CID 79987384
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxy-3-methylbutanimidamide
CID 79987550
5-bromo-N-but-3-en-2-yl-4-methylthiophene-2-sulfonamide
CID 115692248
5-bromo-N-(1-hydroxypropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 79988466
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
5-bromo-4-methyl-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 79994653
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988073
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 122067984
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 80577603
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 114208119
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide
CID 83180558
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate (CID 79988235) is methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1cc(C)c(Br)s1)C(C)C.
What is the InChIKey of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is QYOBQAZTZOVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S2/c1-6(2)9(11(14)17-4)13-19(15,16)8-5-7(3)10(12)18-8/h5-6,9,13H,1-4H3.
What are the key properties of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 370.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 79988235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).