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

C12H17BrN2O4S — CID 106099374

IUPAC4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C12H17BrN2O4S/c1-8-12(16,4-5-19-8)7-15-20(17,18)9-2-3-11(14)10(13)6-9/h2-3,6,8,15-16H,4-5,7,14H2,1H3
InChIKeyQBEINIMRMUCJFA-UHFFFAOYSA-N
MW365.25 g/mol
LogP0.85
Rot. Bonds4

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

4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 106099374) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
PubChem CID106099374
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C12H17BrN2O4S/c1-8-12(16,4-5-19-8)7-15-20(17,18)9-2-3-11(14)10(13)6-9/h2-3,6,8,15-16H,4-5,7,14H2,1H3
InChIKeyQBEINIMRMUCJFA-UHFFFAOYSA-N
XLogP0.85
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 50.85
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

4-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271459
5-amino-2-bromo-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099376
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099373
4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271443
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106099334
4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123279
4-[(3-hydroxy-2-methyloxolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 106099841
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
5-amino-2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099356
4-[(3-hydroxy-2-methyloxolan-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106099858
3-hydroxy-2-methyl-3-[(sulfamoylamino)methyl]oxolane
CID 107268641
2,4,6-trifluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271538

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (CID 106099374) is 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is CC1OCCC1(O)CNS(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is QBEINIMRMUCJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-8-12(16,4-5-19-8)7-15-20(17,18)9-2-3-11(14)10(13)6-9/h2-3,6,8,15-16H,4-5,7,14H2,1H3.
What are the key properties of 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106099374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).