3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide

C11H18BrNO3S2 — CID 136517186

IUPAC3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide
SMILESCN(C(CO)C(C)(C)C)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H18BrNO3S2/c1-11(2,3)9(7-14)13(4)18(15,16)10-8(12)5-6-17-10/h5-6,9,14H,7H2,1-4H3
InChIKeyPVEGDSBYVJNZMP-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.54
Rot. Bonds4

About 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide

3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide (PubChem CID 136517186) has the molecular formula C11H18BrNO3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide
PubChem CID136517186
Molecular FormulaC11H18BrNO3S2
Molecular Weight356.31 g/mol
Exact Mass354.99
IUPAC Name3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide
SMILESCN(C(CO)C(C)(C)C)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H18BrNO3S2/c1-11(2,3)9(7-14)13(4)18(15,16)10-8(12)5-6-17-10/h5-6,9,14H,7H2,1-4H3
InChIKeyPVEGDSBYVJNZMP-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide (CID 136517186) is 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide is CN(C(CO)C(C)(C)C)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide?
The InChIKey is PVEGDSBYVJNZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3S2/c1-11(2,3)9(7-14)13(4)18(15,16)10-8(12)5-6-17-10/h5-6,9,14H,7H2,1-4H3.
What are the key properties of 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide?
3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide has a molecular weight of 356.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 136517186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).