2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide

C11H18BrNO3S2 — CID 103465918

IUPAC2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(CO)sc1Br
InChIInChI=1S/C11H18BrNO3S2/c1-4-11(2,3)7-13-18(15,16)9-5-8(6-14)17-10(9)12/h5,13-14H,4,6-7H2,1-3H3
InChIKeyYGSWKEKWSRAIGX-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.72
Rot. Bonds6

About 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide

2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide (PubChem CID 103465918) has the molecular formula C11H18BrNO3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
PubChem CID103465918
Molecular FormulaC11H18BrNO3S2
Molecular Weight356.31 g/mol
Exact Mass354.99
IUPAC Name2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(CO)sc1Br
InChIInChI=1S/C11H18BrNO3S2/c1-4-11(2,3)7-13-18(15,16)9-5-8(6-14)17-10(9)12/h5,13-14H,4,6-7H2,1-3H3
InChIKeyYGSWKEKWSRAIGX-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106106594
2-bromo-5-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]thiophene-3-sulfonamide
CID 106377889
2-bromo-5-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106410367
2,5-dibromo-N-(2-hydroxy-2-methylbutyl)thiophene-3-sulfonamide
CID 65113447
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)thiophene-3-sulfonamide
CID 106080012
methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
CID 65113005
2-bromo-N-(2-ethoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106086828
2-bromo-5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 106022593
2-bromo-5-(hydroxymethyl)-N-(1-methylpyrazol-3-yl)thiophene-3-sulfonamide
CID 114134158
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103460051
2-bromo-N-(2,2-dimethylbutyl)-5-(methylaminomethyl)furan-3-sulfonamide
CID 103466005

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide (CID 103465918) is 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide is CCC(C)(C)CNS(=O)(=O)c1cc(CO)sc1Br.
What is the InChIKey of 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide?
The InChIKey is YGSWKEKWSRAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3S2/c1-4-11(2,3)7-13-18(15,16)9-5-8(6-14)17-10(9)12/h5,13-14H,4,6-7H2,1-3H3.
What are the key properties of 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide?
2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide has a molecular weight of 356.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethylbutyl)-5-(hydroxymethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 103465918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).