4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C14H21BrN2O2S — CID 65480605

IUPAC4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCC1)c1ccc(CBr)cc1
InChIInChI=1S/C14H21BrN2O2S/c15-12-13-4-6-14(7-5-13)20(18,19)16-8-3-11-17-9-1-2-10-17/h4-7,16H,1-3,8-12H2
InChIKeyALSXCRQXJWCOIP-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.35
Rot. Bonds7

About 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 65480605) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID65480605
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCC1)c1ccc(CBr)cc1
InChIInChI=1S/C14H21BrN2O2S/c15-12-13-4-6-14(7-5-13)20(18,19)16-8-3-11-17-9-1-2-10-17/h4-7,16H,1-3,8-12H2
InChIKeyALSXCRQXJWCOIP-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896
4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 65481400
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
4-bromo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 118462171
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
4-(2-methoxyethoxy)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 134007687

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 65480605) is 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCN1CCCC1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is ALSXCRQXJWCOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c15-12-13-4-6-14(7-5-13)20(18,19)16-8-3-11-17-9-1-2-10-17/h4-7,16H,1-3,8-12H2.
What are the key properties of 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 65480605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).