2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide

C13H21BrN2O2S2 — CID 106046551

IUPAC2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
SMILESCCCC(C)NS(=O)(=O)c1cc(CNC2CC2)sc1Br
InChIInChI=1S/C13H21BrN2O2S2/c1-3-4-9(2)16-20(17,18)12-7-11(19-13(12)14)8-15-10-5-6-10/h7,9-10,15-16H,3-6,8H2,1-2H3
InChIKeyAAJKQNMXLOJSBZ-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.23
Rot. Bonds8

About 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide

2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide (PubChem CID 106046551) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
PubChem CID106046551
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC Name2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
SMILESCCCC(C)NS(=O)(=O)c1cc(CNC2CC2)sc1Br
InChIInChI=1S/C13H21BrN2O2S2/c1-3-4-9(2)16-20(17,18)12-7-11(19-13(12)14)8-15-10-5-6-10/h7,9-10,15-16H,3-6,8H2,1-2H3
InChIKeyAAJKQNMXLOJSBZ-UHFFFAOYSA-N
XLogP3.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065676
5-[(cyclopropylamino)methyl]-N-(1-cyclopropylpropan-2-yl)-2-methylthiophene-3-sulfonamide
CID 106065775
5-[(cyclopropylamino)methyl]-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046633
2-bromo-N-(1-cyclobutylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106084740
2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081522
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068580
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422
5-(aminomethyl)-2-bromo-N-(1-cyclobutylethyl)thiophene-3-sulfonamide
CID 106084947
5-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)thiophene-3-sulfonamide
CID 114134381
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-bromo-5-[(cyclopropylamino)methyl]-N-hexan-3-ylfuran-3-sulfonamide
CID 106055474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide (CID 106046551) is 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide is CCCC(C)NS(=O)(=O)c1cc(CNC2CC2)sc1Br.
What is the InChIKey of 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide?
The InChIKey is AAJKQNMXLOJSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-3-4-9(2)16-20(17,18)12-7-11(19-13(12)14)8-15-10-5-6-10/h7,9-10,15-16H,3-6,8H2,1-2H3.
What are the key properties of 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide?
2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide has a molecular weight of 381.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide is sourced from PubChem (CID 106046551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).