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

C12H19BrN2O3S2 — CID 106072392

IUPAC2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC2CCOC2)c(Br)s1
InChIInChI=1S/C12H19BrN2O3S2/c1-2-4-14-7-10-6-11(12(13)19-10)20(16,17)15-9-3-5-18-8-9/h6,9,14-15H,2-5,7-8H2,1H3
InChIKeyLQMWXWWGVRMKRC-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.08
Rot. Bonds7

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

2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106072392) has the molecular formula C12H19BrN2O3S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
PubChem CID106072392
Molecular FormulaC12H19BrN2O3S2
Molecular Weight383.33 g/mol
Exact Mass382.00
IUPAC Name2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC2CCOC2)c(Br)s1
InChIInChI=1S/C12H19BrN2O3S2/c1-2-4-14-7-10-6-11(12(13)19-10)20(16,17)15-9-3-5-18-8-9/h6,9,14-15H,2-5,7-8H2,1H3
InChIKeyLQMWXWWGVRMKRC-UHFFFAOYSA-N
XLogP2.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.08
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-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
4-methyl-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 106072586
2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
2-bromo-5-(hydroxymethyl)-N-(oxan-3-yl)thiophene-3-sulfonamide
CID 114135006
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-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063014
2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106091565
2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081522
2-bromo-N-(2,2-dimethylcyclopentyl)-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106071064
2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
CID 106046551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide (CID 106072392) is 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NC2CCOC2)c(Br)s1.
What is the InChIKey of 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is LQMWXWWGVRMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S2/c1-2-4-14-7-10-6-11(12(13)19-10)20(16,17)15-9-3-5-18-8-9/h6,9,14-15H,2-5,7-8H2,1H3.
What are the key properties of 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 383.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106072392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).