5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide

C13H20BrNO3S2 — CID 65121302

IUPAC5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide
SMILESCC1(C)CCC(O)(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrNO3S2/c1-12(2)5-7-13(16,8-6-12)9-15-20(17,18)11-4-3-10(14)19-11/h3-4,15-16H,5-9H2,1-2H3
InChIKeyHOLAJFOKUUFQOD-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.12
Rot. Bonds4

About 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide

5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide (PubChem CID 65121302) has the molecular formula C13H20BrNO3S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide
PubChem CID65121302
Molecular FormulaC13H20BrNO3S2
Molecular Weight382.35 g/mol
Exact Mass381.01
IUPAC Name5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide
SMILESCC1(C)CCC(O)(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrNO3S2/c1-12(2)5-7-13(16,8-6-12)9-15-20(17,18)11-4-3-10(14)19-11/h3-4,15-16H,5-9H2,1-2H3
InChIKeyHOLAJFOKUUFQOD-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide (CID 65121302) is 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide is CC1(C)CCC(O)(CNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide?
The InChIKey is HOLAJFOKUUFQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S2/c1-12(2)5-7-13(16,8-6-12)9-15-20(17,18)11-4-3-10(14)19-11/h3-4,15-16H,5-9H2,1-2H3.
What are the key properties of 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide?
5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide has a molecular weight of 382.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 65121302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).