2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide

C13H19BrN2O2S3 — CID 106081522

IUPAC2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
SMILESO=S(=O)(NC1CCCSC1)c1cc(CNC2CC2)sc1Br
InChIInChI=1S/C13H19BrN2O2S3/c14-13-12(6-11(20-13)7-15-9-3-4-9)21(17,18)16-10-2-1-5-19-8-10/h6,9-10,15-16H,1-5,7-8H2
InChIKeyWGWAAXOMHQMMRY-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.94
Rot. Bonds6

About 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide

2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide (PubChem CID 106081522) has the molecular formula C13H19BrN2O2S3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
PubChem CID106081522
Molecular FormulaC13H19BrN2O2S3
Molecular Weight411.41 g/mol
Exact Mass409.98
IUPAC Name2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
SMILESO=S(=O)(NC1CCCSC1)c1cc(CNC2CC2)sc1Br
InChIInChI=1S/C13H19BrN2O2S3/c14-13-12(6-11(20-13)7-15-9-3-4-9)21(17,18)16-10-2-1-5-19-8-10/h6,9-10,15-16H,1-5,7-8H2
InChIKeyWGWAAXOMHQMMRY-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-bromo-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081605
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-2-sulfonamide
CID 106081562
2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007
2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
CID 106046551
2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
CID 115698659
2-bromo-5-(hydroxymethyl)-N-(oxan-3-yl)thiophene-3-sulfonamide
CID 114135006
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
2-amino-5-bromo-4-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106492099
2-bromo-N-(2,2-dimethylcyclopentyl)-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106071064
2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106091565

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide (CID 106081522) is 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide is O=S(=O)(NC1CCCSC1)c1cc(CNC2CC2)sc1Br.
What is the InChIKey of 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
The InChIKey is WGWAAXOMHQMMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S3/c14-13-12(6-11(20-13)7-15-9-3-4-9)21(17,18)16-10-2-1-5-19-8-10/h6,9-10,15-16H,1-5,7-8H2.
What are the key properties of 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide has a molecular weight of 411.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 106081522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).