3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide

C11H13BrClFN2O3S — CID 103077726

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)NCC2(O)CCC2)cc(Cl)c1Br
InChIInChI=1S/C11H13BrClFN2O3S/c12-8-6(13)4-7(9(14)10(8)15)20(18,19)16-5-11(17)2-1-3-11/h4,16-17H,1-3,5,15H2
InChIKeyMELJXDDYPNXKMM-UHFFFAOYSA-N
MW387.66 g/mol
LogP2.02
Rot. Bonds4

About 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide (PubChem CID 103077726) has the molecular formula C11H13BrClFN2O3S and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide
PubChem CID103077726
Molecular FormulaC11H13BrClFN2O3S
Molecular Weight387.66 g/mol
Exact Mass385.95
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)NCC2(O)CCC2)cc(Cl)c1Br
InChIInChI=1S/C11H13BrClFN2O3S/c12-8-6(13)4-7(9(14)10(8)15)20(18,19)16-5-11(17)2-1-3-11/h4,16-17H,1-3,5,15H2
InChIKeyMELJXDDYPNXKMM-UHFFFAOYSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
2,4-dichloro-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103088575
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164884
5-amino-4-bromo-N-[(1-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 114626267
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
CID 103077587
3-amino-5-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103051842
2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122738
2-bromo-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65110234

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide (CID 103077726) is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide is Nc1c(F)c(S(=O)(=O)NCC2(O)CCC2)cc(Cl)c1Br.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide?
The InChIKey is MELJXDDYPNXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFN2O3S/c12-8-6(13)4-7(9(14)10(8)15)20(18,19)16-5-11(17)2-1-3-11/h4,16-17H,1-3,5,15H2.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide has a molecular weight of 387.66 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 103077726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).