2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide

C13H23BrN2O2S2 — CID 106046367

IUPAC2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CCC)c(Br)s1
InChIInChI=1S/C13H23BrN2O2S2/c1-4-6-10(3)16-20(17,18)12-8-11(19-13(12)14)9-15-7-5-2/h8,10,15-16H,4-7,9H2,1-3H3
InChIKeyAPPHHTIVPZMNBF-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.48
Rot. Bonds9

About 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide

2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106046367) has the molecular formula C13H23BrN2O2S2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
PubChem CID106046367
Molecular FormulaC13H23BrN2O2S2
Molecular Weight383.38 g/mol
Exact Mass382.04
IUPAC Name2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CCC)c(Br)s1
InChIInChI=1S/C13H23BrN2O2S2/c1-4-6-10(3)16-20(17,18)12-8-11(19-13(12)14)9-15-7-5-2/h8,10,15-16H,4-7,9H2,1-3H3
InChIKeyAPPHHTIVPZMNBF-UHFFFAOYSA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
CID 106046551
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422
2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
CID 106071616
2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106093210
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068580
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055664
2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106029847
2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065676
2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283745

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide (CID 106046367) is 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NC(C)CCC)c(Br)s1.
What is the InChIKey of 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is APPHHTIVPZMNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2S2/c1-4-6-10(3)16-20(17,18)12-8-11(19-13(12)14)9-15-7-5-2/h8,10,15-16H,4-7,9H2,1-3H3.
What are the key properties of 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide?
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 383.38 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106046367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).