[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide

C12H13BrN2O2S2 — CID 43745273

IUPAC[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(NCc2csc(Br)c2)cc1
InChIInChI=1S/C12H13BrN2O2S2/c13-12-5-10(7-18-12)6-15-11-3-1-9(2-4-11)8-19(14,16)17/h1-5,7,15H,6,8H2,(H2,14,16,17)
InChIKeyJOVKJNGIBYRSSS-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.91
Rot. Bonds5

About [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide

[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 43745273) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide
PubChem CID43745273
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(NCc2csc(Br)c2)cc1
InChIInChI=1S/C12H13BrN2O2S2/c13-12-5-10(7-18-12)6-15-11-3-1-9(2-4-11)8-19(14,16)17/h1-5,7,15H,6,8H2,(H2,14,16,17)
InChIKeyJOVKJNGIBYRSSS-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide (CID 43745273) is [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(NCc2csc(Br)c2)cc1.
What is the InChIKey of [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is JOVKJNGIBYRSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c13-12-5-10(7-18-12)6-15-11-3-1-9(2-4-11)8-19(14,16)17/h1-5,7,15H,6,8H2,(H2,14,16,17).
What are the key properties of [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide?
[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 361.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 43745273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).