5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C13H20BrN3O2S — CID 65207152

IUPAC5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESNc1ccc(Br)c(S(=O)(=O)NCCCN2CCCC2)c1
InChIInChI=1S/C13H20BrN3O2S/c14-12-5-4-11(15)10-13(12)20(18,19)16-6-3-9-17-7-1-2-8-17/h4-5,10,16H,1-3,6-9,15H2
InChIKeyMVVVEILAYLOILS-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.80
Rot. Bonds6

About 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 65207152) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID65207152
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESNc1ccc(Br)c(S(=O)(=O)NCCCN2CCCC2)c1
InChIInChI=1S/C13H20BrN3O2S/c14-12-5-4-11(15)10-13(12)20(18,19)16-6-3-9-17-7-1-2-8-17/h4-5,10,16H,1-3,6-9,15H2
InChIKeyMVVVEILAYLOILS-UHFFFAOYSA-N
XLogP1.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43256797
5-amino-2-bromo-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840167
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
5-amino-2-bromo-N-(2-hydroxyethyl)benzenesulfonamide
CID 65201907
5-amino-2-bromo-N-propylbenzenesulfonamide
CID 65202371
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774
5-bromo-2-fluoro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60609677
3-[(5-amino-2-bromophenyl)sulfonylamino]propanamide
CID 65202243
4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 106996929
4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62636597
5-amino-2-bromo-N-prop-2-ynylbenzenesulfonamide
CID 65207005

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 65207152) is 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is Nc1ccc(Br)c(S(=O)(=O)NCCCN2CCCC2)c1.
What is the InChIKey of 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MVVVEILAYLOILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c14-12-5-4-11(15)10-13(12)20(18,19)16-6-3-9-17-7-1-2-8-17/h4-5,10,16H,1-3,6-9,15H2.
What are the key properties of 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 65207152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).