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

C12H16BrClN2O3S — CID 114628401

IUPAC3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
SMILESCC1(C)C(O)CC1NS(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C12H16BrClN2O3S/c1-12(2)9(5-10(12)17)16-20(18,19)8-4-6(14)3-7(15)11(8)13/h3-4,9-10,16-17H,5,15H2,1-2H3
InChIKeyWKSVPCRVSDDOMM-UHFFFAOYSA-N
MW383.70 g/mol
LogP2.12
Rot. Bonds3

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

3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide (PubChem CID 114628401) has the molecular formula C12H16BrClN2O3S and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
PubChem CID114628401
Molecular FormulaC12H16BrClN2O3S
Molecular Weight383.70 g/mol
Exact Mass381.98
IUPAC Name3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
SMILESCC1(C)C(O)CC1NS(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C12H16BrClN2O3S/c1-12(2)9(5-10(12)17)16-20(18,19)8-4-6(14)3-7(15)11(8)13/h3-4,9-10,16-17H,5,15H2,1-2H3
InChIKeyWKSVPCRVSDDOMM-UHFFFAOYSA-N
XLogP2.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 52.12
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-5-chloro-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 103052244
2-amino-4,6-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628509
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
4-amino-2,6-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628394
2-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114631512
4-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114628487
3-amino-2-bromo-5-chloro-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113485255
3-amino-2-bromo-5-chloro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725620
6-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,3-dimethylbenzenesulfonamide
CID 114628511
4-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,6-dimethylbenzenesulfonamide
CID 114628526
3-amino-2-bromo-5-chloro-N',N'-dimethylbenzenesulfonohydrazide
CID 83012272

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide (CID 114628401) is 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide is CC1(C)C(O)CC1NS(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The InChIKey is WKSVPCRVSDDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O3S/c1-12(2)9(5-10(12)17)16-20(18,19)8-4-6(14)3-7(15)11(8)13/h3-4,9-10,16-17H,5,15H2,1-2H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide has a molecular weight of 383.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide is sourced from PubChem (CID 114628401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).