4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide

C19H23BrN2O2S — CID 16890912

IUPAC4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1ccc(N2CCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O2S/c20-17-7-11-19(12-8-17)25(23,24)21-13-3-4-16-5-9-18(10-6-16)22-14-1-2-15-22/h5-12,21H,1-4,13-15H2
InChIKeyBLWCNFCRFRMTMY-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.96
Rot. Bonds7

About 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide

4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide (PubChem CID 16890912) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
PubChem CID16890912
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Name4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1ccc(N2CCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O2S/c20-17-7-11-19(12-8-17)25(23,24)21-13-3-4-16-5-9-18(10-6-16)22-14-1-2-15-22/h5-12,21H,1-4,13-15H2
InChIKeyBLWCNFCRFRMTMY-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890996
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
4-ethyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890979
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
N-[3-(4-morpholin-4-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16891013
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531
5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide (CID 16890912) is 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide is O=S(=O)(NCCCc1ccc(N2CCCC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
The InChIKey is BLWCNFCRFRMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c20-17-7-11-19(12-8-17)25(23,24)21-13-3-4-16-5-9-18(10-6-16)22-14-1-2-15-22/h5-12,21H,1-4,13-15H2.
What are the key properties of 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide?
4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide has a molecular weight of 423.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide is sourced from PubChem (CID 16890912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).