5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide

C12H17BrN2O3S2 — CID 81414086

IUPAC5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCC1CCCS1
InChIInChI=1S/C12H17BrN2O3S2/c1-18-11-5-9(13)10(14)6-12(11)20(16,17)15-7-8-3-2-4-19-8/h5-6,8,15H,2-4,7,14H2,1H3
InChIKeyCCUPMZVHTQXKMI-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.21
Rot. Bonds5

About 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide

5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide (PubChem CID 81414086) has the molecular formula C12H17BrN2O3S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
PubChem CID81414086
Molecular FormulaC12H17BrN2O3S2
Molecular Weight381.32 g/mol
Exact Mass379.99
IUPAC Name5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCC1CCCS1
InChIInChI=1S/C12H17BrN2O3S2/c1-18-11-5-9(13)10(14)6-12(11)20(16,17)15-7-8-3-2-4-19-8/h5-6,8,15H,2-4,7,14H2,1H3
InChIKeyCCUPMZVHTQXKMI-UHFFFAOYSA-N
XLogP2.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.21
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

5-amino-2-methoxy-4-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80594961
5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
CID 81414494
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
4-amino-3-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81438293
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
CID 107213517
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 114379946
5-amino-4-bromo-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 81413597

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide (CID 81414086) is 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)NCC1CCCS1.
What is the InChIKey of 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CCUPMZVHTQXKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S2/c1-18-11-5-9(13)10(14)6-12(11)20(16,17)15-7-8-3-2-4-19-8/h5-6,8,15H,2-4,7,14H2,1H3.
What are the key properties of 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide?
5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 381.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81414086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).