2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

C13H23BrN2O2S3 — CID 106083789

IUPAC2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1cc(CNC(C)C)sc1Br
InChIInChI=1S/C13H23BrN2O2S3/c1-5-10(8-19-4)16-21(17,18)12-6-11(20-13(12)14)7-15-9(2)3/h6,9-10,15-16H,5,7-8H2,1-4H3
InChIKeyLVVNNYYKPMZUGW-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.43
Rot. Bonds9

About 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 106083789) has the molecular formula C13H23BrN2O2S3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID106083789
Molecular FormulaC13H23BrN2O2S3
Molecular Weight415.44 g/mol
Exact Mass414.01
IUPAC Name2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1cc(CNC(C)C)sc1Br
InChIInChI=1S/C13H23BrN2O2S3/c1-5-10(8-19-4)16-21(17,18)12-6-11(20-13(12)14)7-15-9(2)3/h6,9-10,15-16H,5,7-8H2,1-4H3
InChIKeyLVVNNYYKPMZUGW-UHFFFAOYSA-N
XLogP3.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide with MolForge

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Related Compounds

5-(aminomethyl)-2-bromo-N-(1-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 106084006
2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106029847
2-bromo-N-(1-cyclobutylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106084740
2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106331861
2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065676
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106053785
N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106083874
2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106053935
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068580
2-bromo-N-hexan-3-yl-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106055502

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 106083789) is 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is CCC(CSC)NS(=O)(=O)c1cc(CNC(C)C)sc1Br.
What is the InChIKey of 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is LVVNNYYKPMZUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2S3/c1-5-10(8-19-4)16-21(17,18)12-6-11(20-13(12)14)7-15-9(2)3/h6,9-10,15-16H,5,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 415.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106083789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).