5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C13H20BrN3O3S — CID 81397573

IUPAC5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C13H20BrN3O3S/c1-20-12-8-10(14)11(15)9-13(12)21(18,19)16-4-7-17-5-2-3-6-17/h8-9,16H,2-7,15H2,1H3
InChIKeyRADXMICBMCUQPE-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.41
Rot. Bonds6

About 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 81397573) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID81397573
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C13H20BrN3O3S/c1-20-12-8-10(14)11(15)9-13(12)21(18,19)16-4-7-17-5-2-3-6-17/h8-9,16H,2-7,15H2,1H3
InChIKeyRADXMICBMCUQPE-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 81396960
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 55697852
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 82941189
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
3-amino-2,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79889833
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81414086
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
2-[(5-amino-4-bromo-2-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 81414077

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 81397573) is 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)NCCN1CCCC1.
What is the InChIKey of 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is RADXMICBMCUQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-20-12-8-10(14)11(15)9-13(12)21(18,19)16-4-7-17-5-2-3-6-17/h8-9,16H,2-7,15H2,1H3.
What are the key properties of 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 81397573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).