3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide

C12H12Br2N2O3S2 — CID 102833850

IUPAC3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C12H12Br2N2O3S2/c1-19-11-3-2-8(21(15,17)18)5-10(11)16-6-7-4-9(13)12(14)20-7/h2-5,16H,6H2,1H3,(H2,15,17,18)
InChIKeyURKSYLYSOLNGQH-UHFFFAOYSA-N
MW456.18 g/mol
LogP3.54
Rot. Bonds5

About 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide

3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide (PubChem CID 102833850) has the molecular formula C12H12Br2N2O3S2 and a molecular weight of 456.18 g/mol. Its IUPAC name is 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
PubChem CID102833850
Molecular FormulaC12H12Br2N2O3S2
Molecular Weight456.18 g/mol
Exact Mass453.87
IUPAC Name3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C12H12Br2N2O3S2/c1-19-11-3-2-8(21(15,17)18)5-10(11)16-6-7-4-9(13)12(14)20-7/h2-5,16H,6H2,1H3,(H2,15,17,18)
InChIKeyURKSYLYSOLNGQH-UHFFFAOYSA-N
XLogP3.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.18
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromofuran-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743930
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline
CID 102830159
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743967
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide
CID 107441785
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43745616
(Z)-N-(2-methoxy-5-sulfamoylphenyl)-2-methylpent-2-enamide
CID 60549995
3-(tert-butylsulfamoylamino)-4-methoxybenzenesulfonamide
CID 114812448
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
CID 102830609
N-(2-methoxy-5-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 60842548

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide (CID 102833850) is 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)c(Br)s1.
What is the InChIKey of 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide?
The InChIKey is URKSYLYSOLNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O3S2/c1-19-11-3-2-8(21(15,17)18)5-10(11)16-6-7-4-9(13)12(14)20-7/h2-5,16H,6H2,1H3,(H2,15,17,18).
What are the key properties of 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide?
3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide has a molecular weight of 456.18 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 102833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).