3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide

C12H18BrN3O2S2 — CID 106324544

IUPAC3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCN2CCSCC2)ccc1Br
InChIInChI=1S/C12H18BrN3O2S2/c13-11-2-1-10(9-12(11)14)20(17,18)15-3-4-16-5-7-19-8-6-16/h1-2,9,15H,3-8,14H2
InChIKeyISTVWJFKMKAFFE-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.36
Rot. Bonds5

About 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide

3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide (PubChem CID 106324544) has the molecular formula C12H18BrN3O2S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
PubChem CID106324544
Molecular FormulaC12H18BrN3O2S2
Molecular Weight380.33 g/mol
Exact Mass379.00
IUPAC Name3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCN2CCSCC2)ccc1Br
InChIInChI=1S/C12H18BrN3O2S2/c13-11-2-1-10(9-12(11)14)20(17,18)15-3-4-16-5-7-19-8-6-16/h1-2,9,15H,3-8,14H2
InChIKeyISTVWJFKMKAFFE-UHFFFAOYSA-N
XLogP1.36
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydrazinyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106325962
3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 115328739
3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327412
5-(aminomethyl)-2-bromo-N-(2-thiomorpholin-4-ylethyl)furan-3-sulfonamide
CID 106327441
4-(hydroxymethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327319
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106326852
3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924809
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
3-amino-4-chloro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 29266796
2-amino-6-fluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324656

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide (CID 106324544) is 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCCN2CCSCC2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is ISTVWJFKMKAFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S2/c13-11-2-1-10(9-12(11)14)20(17,18)15-3-4-16-5-7-19-8-6-16/h1-2,9,15H,3-8,14H2.
What are the key properties of 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 380.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).