3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide

C10H13BrClFN2O4S — CID 103077618

IUPAC3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
SMILESCC(CO)(CO)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C10H13BrClFN2O4S/c1-10(3-16,4-17)15-20(18,19)6-2-5(12)7(11)9(14)8(6)13/h2,15-17H,3-4,14H2,1H3
InChIKeyCPALWBWYSDDNQY-UHFFFAOYSA-N
MW391.65 g/mol
LogP0.85
Rot. Bonds5

About 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide

3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 103077618) has the molecular formula C10H13BrClFN2O4S and a molecular weight of 391.65 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
PubChem CID103077618
Molecular FormulaC10H13BrClFN2O4S
Molecular Weight391.65 g/mol
Exact Mass389.95
IUPAC Name3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
SMILESCC(CO)(CO)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C10H13BrClFN2O4S/c1-10(3-16,4-17)15-20(18,19)6-2-5(12)7(11)9(14)8(6)13/h2,15-17H,3-4,14H2,1H3
InChIKeyCPALWBWYSDDNQY-UHFFFAOYSA-N
XLogP0.85
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-5-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165237
3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106181239
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 103077507
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164884
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanamide
CID 103077289
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 103077216
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide (CID 103077618) is 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide is CC(CO)(CO)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is CPALWBWYSDDNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClFN2O4S/c1-10(3-16,4-17)15-20(18,19)6-2-5(12)7(11)9(14)8(6)13/h2,15-17H,3-4,14H2,1H3.
What are the key properties of 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide?
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 391.65 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103077618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).