2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide

C12H17BrN4O2S2 — CID 106106635

IUPAC2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCc2ccn(C)n2)c(Br)s1
InChIInChI=1S/C12H17BrN4O2S2/c1-14-8-10-7-11(12(13)20-10)21(18,19)15-5-3-9-4-6-17(2)16-9/h4,6-7,14-15H,3,5,8H2,1-2H3
InChIKeyVOTBJWBPKTXUEU-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.48
Rot. Bonds7

About 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide

2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide (PubChem CID 106106635) has the molecular formula C12H17BrN4O2S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
PubChem CID106106635
Molecular FormulaC12H17BrN4O2S2
Molecular Weight393.33 g/mol
Exact Mass392.00
IUPAC Name2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCc2ccn(C)n2)c(Br)s1
InChIInChI=1S/C12H17BrN4O2S2/c1-14-8-10-7-11(12(13)20-10)21(18,19)15-5-3-9-4-6-17(2)16-9/h4,6-7,14-15H,3,5,8H2,1-2H3
InChIKeyVOTBJWBPKTXUEU-UHFFFAOYSA-N
XLogP1.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106106594
2-bromo-5-(methylaminomethyl)-N-(2-pyrazol-1-ylethyl)thiophene-3-sulfonamide
CID 106054649
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106085272
2-bromo-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077638
2-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106062831
4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103937
2-bromo-N-[(2-chlorophenyl)methyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106058681
2-methyl-5-(methylaminomethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106073530
N-[2-(1-methylpyrazol-3-yl)ethyl]ethanesulfonamide
CID 104626606
3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103901
2-bromo-N-(3-methoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106050876
2-bromo-5-(hydroxymethyl)-N-(1-methylpyrazol-3-yl)thiophene-3-sulfonamide
CID 114134158

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide (CID 106106635) is 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide is CNCc1cc(S(=O)(=O)NCCc2ccn(C)n2)c(Br)s1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide?
The InChIKey is VOTBJWBPKTXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2S2/c1-14-8-10-7-11(12(13)20-10)21(18,19)15-5-3-9-4-6-17(2)16-9/h4,6-7,14-15H,3,5,8H2,1-2H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide?
2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide has a molecular weight of 393.33 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106106635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).