3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide

C12H16ClFN2O3S — CID 103052244

IUPAC3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
SMILESCC1(C)C(O)CC1NS(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-12(2)9(5-10(12)17)16-20(18,19)8-4-6(13)3-7(15)11(8)14/h3-4,9-10,16-17H,5,15H2,1-2H3
InChIKeyPOCIMWAFPFYNSU-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.50
Rot. Bonds3

About 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide (PubChem CID 103052244) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
PubChem CID103052244
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
SMILESCC1(C)C(O)CC1NS(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-12(2)9(5-10(12)17)16-20(18,19)8-4-6(13)3-7(15)11(8)14/h3-4,9-10,16-17H,5,15H2,1-2H3
InChIKeyPOCIMWAFPFYNSU-UHFFFAOYSA-N
XLogP1.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628401
2-amino-4,6-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628509
3-amino-5-chloro-2-fluoro-N-(3-hydroxycyclobutyl)benzenesulfonamide
CID 103051713
4-amino-2,6-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628394
4-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114628487
4-bromo-2-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114631524
5-amino-2-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628382
3-amino-5-chloro-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 103051755
4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,6-dimethylbenzenesulfonamide
CID 107327543
4-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,6-dimethylbenzenesulfonamide
CID 114628526
3-amino-5-chloro-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
CID 103050695
4-amino-2-cyano-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628427

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide (CID 103052244) is 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide is CC1(C)C(O)CC1NS(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The InChIKey is POCIMWAFPFYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-12(2)9(5-10(12)17)16-20(18,19)8-4-6(13)3-7(15)11(8)14/h3-4,9-10,16-17H,5,15H2,1-2H3.
What are the key properties of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide is sourced from PubChem (CID 103052244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).