N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide

C8H13BrN2O2S2 — CID 28732262

IUPACN-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc(Br)s1
InChIInChI=1S/C8H13BrN2O2S2/c1-15(12,13)11-5-4-10-6-7-2-3-8(9)14-7/h2-3,10-11H,4-6H2,1H3
InChIKeyUNSHFUFZSKMEMR-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.15
Rot. Bonds6

About N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide

N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide (PubChem CID 28732262) has the molecular formula C8H13BrN2O2S2 and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide
PubChem CID28732262
Molecular FormulaC8H13BrN2O2S2
Molecular Weight313.24 g/mol
Exact Mass311.96
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc(Br)s1
InChIInChI=1S/C8H13BrN2O2S2/c1-15(12,13)11-5-4-10-6-7-2-3-8(9)14-7/h2-3,10-11H,4-6H2,1H3
InChIKeyUNSHFUFZSKMEMR-UHFFFAOYSA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide (CID 28732262) is N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1ccc(Br)s1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
The InChIKey is UNSHFUFZSKMEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2S2/c1-15(12,13)11-5-4-10-6-7-2-3-8(9)14-7/h2-3,10-11H,4-6H2,1H3.
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide has a molecular weight of 313.24 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 28732262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).