3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide

C14H17BrN2O2S2 — CID 81481577

IUPAC3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(Br)c(C)c(S(=O)(=O)NCc2ccsc2)c1
InChIInChI=1S/C14H17BrN2O2S2/c1-10-13(15)5-12(7-16-2)6-14(10)21(18,19)17-8-11-3-4-20-9-11/h3-6,9,16-17H,7-8H2,1-2H3
InChIKeyDHJCLUNLQRGEIU-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.02
Rot. Bonds6

About 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide

3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 81481577) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID81481577
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC Name3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(Br)c(C)c(S(=O)(=O)NCc2ccsc2)c1
InChIInChI=1S/C14H17BrN2O2S2/c1-10-13(15)5-12(7-16-2)6-14(10)21(18,19)17-8-11-3-4-20-9-11/h3-6,9,16-17H,7-8H2,1-2H3
InChIKeyDHJCLUNLQRGEIU-UHFFFAOYSA-N
XLogP3.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 81481577) is 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide is CNCc1cc(Br)c(C)c(S(=O)(=O)NCc2ccsc2)c1.
What is the InChIKey of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is DHJCLUNLQRGEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-10-13(15)5-12(7-16-2)6-14(10)21(18,19)17-8-11-3-4-20-9-11/h3-6,9,16-17H,7-8H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81481577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).