3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C14H22BrN3O2S — CID 115329291

IUPAC3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Br)c(N)c1)CN1CCCC1
InChIInChI=1S/C14H22BrN3O2S/c1-11(10-18-6-2-3-7-18)9-17-21(19,20)12-4-5-13(15)14(16)8-12/h4-5,8,11,17H,2-3,6-7,9-10,16H2,1H3
InChIKeyZRCOPGLTMHWGMK-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.04
Rot. Bonds6

About 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide

3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 115329291) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID115329291
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Br)c(N)c1)CN1CCCC1
InChIInChI=1S/C14H22BrN3O2S/c1-11(10-18-6-2-3-7-18)9-17-21(19,20)12-4-5-13(15)14(16)8-12/h4-5,8,11,17H,2-3,6-7,9-10,16H2,1H3
InChIKeyZRCOPGLTMHWGMK-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.04
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-bromo-N-(2-methyl-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060155
4-ethylsulfonyl-N-[(2R)-2-methyl-3-piperidin-1-ylpropyl]benzenesulfonamide
CID 51966450
2-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62991124
4-ethoxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47062275
N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 94605722
6-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)pyridine-3-sulfonamide
CID 61045800
N-(2-methyl-3-piperidin-1-ylpropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 61020791
3-amino-4-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471703
5-amino-2-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62991663
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 47372669
3-bromo-4-chloro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 106611588

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 115329291) is 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(Br)c(N)c1)CN1CCCC1.
What is the InChIKey of 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is ZRCOPGLTMHWGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-11(10-18-6-2-3-7-18)9-17-21(19,20)12-4-5-13(15)14(16)8-12/h4-5,8,11,17H,2-3,6-7,9-10,16H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 115329291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).