4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide

C12H10BrCl2NO3S2 — CID 3377394

IUPAC4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide
SMILESCc1ccc(CO)cc1NS(=O)(=O)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C12H10BrCl2NO3S2/c1-6-2-3-7(5-17)4-8(6)16-21(18,19)10-9(13)11(14)20-12(10)15/h2-4,16-17H,5H2,1H3
InChIKeyOLERASYKTIZHDQ-UHFFFAOYSA-N
MW431.16 g/mol
LogP4.42
Rot. Bonds4

About 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide

4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide (PubChem CID 3377394) has the molecular formula C12H10BrCl2NO3S2 and a molecular weight of 431.16 g/mol. Its IUPAC name is 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide
PubChem CID3377394
Molecular FormulaC12H10BrCl2NO3S2
Molecular Weight431.16 g/mol
Exact Mass428.87
IUPAC Name4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide
SMILESCc1ccc(CO)cc1NS(=O)(=O)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C12H10BrCl2NO3S2/c1-6-2-3-7(5-17)4-8(6)16-21(18,19)10-9(13)11(14)20-12(10)15/h2-4,16-17H,5H2,1H3
InChIKeyOLERASYKTIZHDQ-UHFFFAOYSA-N
XLogP4.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.16
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[5-(hydroxymethyl)-2-methylphenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 5193021
2-chloro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 111444701
4-chloro-2-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 111444702
4-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methylbenzenesulfonamide
CID 111444685
5-bromo-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 3825537
4-bromo-N-(3-bromophenyl)-2,5-dichlorothiophene-3-sulfonamide
CID 5092209
2-hydroxy-N-[5-(hydroxymethyl)-2-methylphenyl]-5-methylbenzenesulfonamide
CID 56794472
methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
CID 3685003
N-[5-(hydroxymethyl)-2-methylphenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 111444697
4-bromo-2,5-dichloro-N-(3,5-dimethoxyphenyl)thiophene-3-sulfonamide
CID 3777525
N-(5-bromo-2-methylphenyl)-2,5-dichlorothiophene-3-sulfonamide
CID 3773428
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 22646331

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide?
The IUPAC name of 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide (CID 3377394) is 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide?
The canonical SMILES for 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide is Cc1ccc(CO)cc1NS(=O)(=O)c1c(Cl)sc(Cl)c1Br.
What is the InChIKey of 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide?
The InChIKey is OLERASYKTIZHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2NO3S2/c1-6-2-3-7(5-17)4-8(6)16-21(18,19)10-9(13)11(14)20-12(10)15/h2-4,16-17H,5H2,1H3.
What are the key properties of 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide?
4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide has a molecular weight of 431.16 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichloro-N-[5-(hydroxymethyl)-2-methylphenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 3377394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).