2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

C13H23BrN2O3S2 — CID 106053935

IUPAC2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CNC(C)C)sc1Br
InChIInChI=1S/C13H23BrN2O3S2/c1-10(2)15-9-11-8-12(13(14)20-11)21(17,18)16-6-4-5-7-19-3/h8,10,15-16H,4-7,9H2,1-3H3
InChIKeyWHGYSNIGKFSJGT-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.71
Rot. Bonds10

About 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 106053935) has the molecular formula C13H23BrN2O3S2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID106053935
Molecular FormulaC13H23BrN2O3S2
Molecular Weight399.38 g/mol
Exact Mass398.03
IUPAC Name2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CNC(C)C)sc1Br
InChIInChI=1S/C13H23BrN2O3S2/c1-10(2)15-9-11-8-12(13(14)20-11)21(17,18)16-6-4-5-7-19-3/h8,10,15-16H,4-7,9H2,1-3H3
InChIKeyWHGYSNIGKFSJGT-UHFFFAOYSA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106029847
2-bromo-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077638
2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106331861
2-bromo-N-(3-methoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106050876
2-bromo-N-(1-cyclobutylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106084740
2-methyl-5-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077528
2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055664
N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106054022
2-bromo-5-(ethylaminomethyl)-N-(3-fluoropropyl)thiophene-3-sulfonamide
CID 114267253
2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065676
2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106083789
methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 106053935) is 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is COCCCCNS(=O)(=O)c1cc(CNC(C)C)sc1Br.
What is the InChIKey of 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is WHGYSNIGKFSJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O3S2/c1-10(2)15-9-11-8-12(13(14)20-11)21(17,18)16-6-4-5-7-19-3/h8,10,15-16H,4-7,9H2,1-3H3.
What are the key properties of 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 399.38 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106053935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).