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

C14H22BrN2O2S+ — CID 8843314

IUPAC5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCC[NH+]1CCCC1
InChIInChI=1S/C14H21BrN2O2S/c1-12-5-6-13(15)11-14(12)20(18,19)16-7-4-10-17-8-2-3-9-17/h5-6,11,16H,2-4,7-10H2,1H3/p+1
InChIKeyKJWDQPQRQXVMNJ-UHFFFAOYSA-O
MW362.31 g/mol
LogP1.10
Rot. Bonds6

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

5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide (PubChem CID 8843314) has the molecular formula C14H22BrN2O2S+ and a molecular weight of 362.31 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
PubChem CID8843314
Molecular FormulaC14H22BrN2O2S+
Molecular Weight362.31 g/mol
Exact Mass361.06
IUPAC Name5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCC[NH+]1CCCC1
InChIInChI=1S/C14H21BrN2O2S/c1-12-5-6-13(15)11-14(12)20(18,19)16-7-4-10-17-8-2-3-9-17/h5-6,11,16H,2-4,7-10H2,1H3/p+1
InChIKeyKJWDQPQRQXVMNJ-UHFFFAOYSA-O
XLogP1.10
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
CID 9209536
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
5-bromo-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60661463
4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
CID 8025065
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
5-bromo-N-[2-[ethyl(methyl)amino]ethyl]-2-methylbenzenesulfonamide
CID 62045684
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 63629233
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
N-(2-amino-2-methylpropyl)-5-bromo-2-methylbenzenesulfonamide
CID 115303519
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide (CID 8843314) is 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NCCC[NH+]1CCCC1.
What is the InChIKey of 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The InChIKey is KJWDQPQRQXVMNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21BrN2O2S/c1-12-5-6-13(15)11-14(12)20(18,19)16-7-4-10-17-8-2-3-9-17/h5-6,11,16H,2-4,7-10H2,1H3/p+1.
What are the key properties of 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide has a molecular weight of 362.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8843314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).