5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide

C13H15BrN2O3S2 — CID 106076647

IUPAC5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cc(C)c(CN)s2)ccc1Br
InChIInChI=1S/C13H15BrN2O3S2/c1-8-5-13(20-12(8)7-15)21(17,18)16-9-3-4-10(14)11(6-9)19-2/h3-6,16H,7,15H2,1-2H3
InChIKeyRDHQZXFGUXYNHL-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.09
Rot. Bonds5

About 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide

5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide (PubChem CID 106076647) has the molecular formula C13H15BrN2O3S2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide
PubChem CID106076647
Molecular FormulaC13H15BrN2O3S2
Molecular Weight391.31 g/mol
Exact Mass389.97
IUPAC Name5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cc(C)c(CN)s2)ccc1Br
InChIInChI=1S/C13H15BrN2O3S2/c1-8-5-13(20-12(8)7-15)21(17,18)16-9-3-4-10(14)11(6-9)19-2/h3-6,16H,7,15H2,1-2H3
InChIKeyRDHQZXFGUXYNHL-UHFFFAOYSA-N
XLogP3.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-N-(4-bromophenyl)-4-methylthiophene-2-sulfonamide
CID 106061445
5-(aminomethyl)-N-(6-methoxy-3-pyridinyl)-4-methylthiophene-2-sulfonamide
CID 106059973
5-(aminomethyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-sulfonamide
CID 106059520
5-bromo-N-(4-methoxy-3-methylphenyl)-4-methylthiophene-2-sulfonamide
CID 79933087
5-(aminomethyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-sulfonamide
CID 106088719
5-amino-N-(4-bromo-3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 82859179
N-(4-bromo-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369936
5-(aminomethyl)-N-(5-bromo-4-methyl-2-pyridinyl)-4-methylthiophene-2-sulfonamide
CID 106070845
5-(aminomethyl)-N-(2-fluoro-5-methoxyphenyl)-4-methylthiophene-2-sulfonamide
CID 106071815
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-sulfonamide
CID 107612767
6-amino-N-(4-bromo-3-methoxyphenyl)pyridine-3-sulfonamide
CID 82857469
5-(aminomethyl)-N-(5-bromo-3-methyl-2-pyridinyl)-4-methylthiophene-2-sulfonamide
CID 106076817

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide (CID 106076647) is 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide is COc1cc(NS(=O)(=O)c2cc(C)c(CN)s2)ccc1Br.
What is the InChIKey of 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide?
The InChIKey is RDHQZXFGUXYNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S2/c1-8-5-13(20-12(8)7-15)21(17,18)16-9-3-4-10(14)11(6-9)19-2/h3-6,16H,7,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide?
5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide has a molecular weight of 391.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 106076647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).