4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide

C11H15BrN2O4S — CID 106099294

IUPAC4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2(O)CCOC2)c(Br)c1
InChIInChI=1S/C11H15BrN2O4S/c12-9-5-8(13)1-2-10(9)19(16,17)14-6-11(15)3-4-18-7-11/h1-2,5,14-15H,3-4,6-7,13H2
InChIKeyYIXHOFDCACATOA-UHFFFAOYSA-N
MW351.22 g/mol
LogP0.46
Rot. Bonds4

About 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide

4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 106099294) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
PubChem CID106099294
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2(O)CCOC2)c(Br)c1
InChIInChI=1S/C11H15BrN2O4S/c12-9-5-8(13)1-2-10(9)19(16,17)14-6-11(15)3-4-18-7-11/h1-2,5,14-15H,3-4,6-7,13H2
InChIKeyYIXHOFDCACATOA-UHFFFAOYSA-N
XLogP0.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
2-chloro-4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848197
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide
CID 103848139
5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
CID 114625964
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 106099823
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
3-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099466
5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848172
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848108

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide (CID 106099294) is 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC2(O)CCOC2)c(Br)c1.
What is the InChIKey of 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is YIXHOFDCACATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c12-9-5-8(13)1-2-10(9)19(16,17)14-6-11(15)3-4-18-7-11/h1-2,5,14-15H,3-4,6-7,13H2.
What are the key properties of 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 351.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106099294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).