3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide

C12H12BrNO3S2 — CID 61456216

IUPAC3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
SMILESCN(Cc1cccc(O)c1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H12BrNO3S2/c1-14(8-9-3-2-4-10(15)7-9)19(16,17)12-11(13)5-6-18-12/h2-7,15H,8H2,1H3
InChIKeyPVNWJEDMSKYELR-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.04
Rot. Bonds4

About 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide

3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide (PubChem CID 61456216) has the molecular formula C12H12BrNO3S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
PubChem CID61456216
Molecular FormulaC12H12BrNO3S2
Molecular Weight362.27 g/mol
Exact Mass360.94
IUPAC Name3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
SMILESCN(Cc1cccc(O)c1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H12BrNO3S2/c1-14(8-9-3-2-4-10(15)7-9)19(16,17)12-11(13)5-6-18-12/h2-7,15H,8H2,1H3
InChIKeyPVNWJEDMSKYELR-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-N-[(3-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61217796
4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
CID 61072549
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61072196
5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide
CID 106467521
5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
CID 60951080
3-bromo-N-ethyl-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61062149
3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide
CID 63396569
3-bromo-N-(cyclopropylmethyl)-N-methylthiophene-2-sulfonamide
CID 61067426
N-[(3-chlorophenyl)methyl]-3-hydroxy-N-methylbenzenesulfonamide
CID 81258266
N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide
CID 61457749
3-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 81265085
3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]phenol
CID 22070428

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide (CID 61456216) is 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide is CN(Cc1cccc(O)c1)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is PVNWJEDMSKYELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S2/c1-14(8-9-3-2-4-10(15)7-9)19(16,17)12-11(13)5-6-18-12/h2-7,15H,8H2,1H3.
What are the key properties of 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide?
3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 362.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 61456216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).