3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide

C13H17BrClN3O2S — CID 62956544

IUPAC3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NC2CCN3CCCC23)c1Br
InChIInChI=1S/C13H17BrClN3O2S/c14-13-9(16)6-8(15)7-12(13)21(19,20)17-10-3-5-18-4-1-2-11(10)18/h6-7,10-11,17H,1-5,16H2
InChIKeyURKCYOFUFFHGKF-UHFFFAOYSA-N
MW394.72 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide

3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide (PubChem CID 62956544) has the molecular formula C13H17BrClN3O2S and a molecular weight of 394.72 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
PubChem CID62956544
Molecular FormulaC13H17BrClN3O2S
Molecular Weight394.72 g/mol
Exact Mass392.99
IUPAC Name3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NC2CCN3CCCC23)c1Br
InChIInChI=1S/C13H17BrClN3O2S/c14-13-9(16)6-8(15)7-12(13)21(19,20)17-10-3-5-18-4-1-2-11(10)18/h6-7,10-11,17H,1-5,16H2
InChIKeyURKCYOFUFFHGKF-UHFFFAOYSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 114502876
3-amino-2-bromo-5-chloro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725620
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)pyridine-3-sulfonamide
CID 62158279
3-amino-2-bromo-5-chloro-N',N'-dimethylbenzenesulfonohydrazide
CID 83012272
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662
3-amino-2-bromo-5-chloro-N-(cyclohexylmethyl)benzenesulfonamide
CID 62955309
3-amino-2-bromo-5-chloro-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113485255
2-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)pyrimidine-5-sulfonamide
CID 61051569
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)sulfamoyl chloride
CID 114958264
2-bromo-5-chloro-3-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 62955663
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide (CID 62956544) is 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NC2CCN3CCCC23)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide?
The InChIKey is URKCYOFUFFHGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O2S/c14-13-9(16)6-8(15)7-12(13)21(19,20)17-10-3-5-18-4-1-2-11(10)18/h6-7,10-11,17H,1-5,16H2.
What are the key properties of 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide has a molecular weight of 394.72 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide is sourced from PubChem (CID 62956544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).