3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

C14H20BrClN2O2S — CID 106611329

IUPAC3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H20BrClN2O2S/c15-13-11-12(5-6-14(13)16)21(19,20)17-7-4-10-18-8-2-1-3-9-18/h5-6,11,17H,1-4,7-10H2
InChIKeyXFRCPNKTLMEXJQ-UHFFFAOYSA-N
MW395.75 g/mol
LogP3.26
Rot. Bonds6

About 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (PubChem CID 106611329) has the molecular formula C14H20BrClN2O2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
PubChem CID106611329
Molecular FormulaC14H20BrClN2O2S
Molecular Weight395.75 g/mol
Exact Mass394.01
IUPAC Name3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H20BrClN2O2S/c15-13-11-12(5-6-14(13)16)21(19,20)17-7-4-10-18-8-2-1-3-9-18/h5-6,11,17H,1-4,7-10H2
InChIKeyXFRCPNKTLMEXJQ-UHFFFAOYSA-N
XLogP3.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
3-bromo-4-chloro-N-(3-cyclopentylpropyl)benzenesulfonamide
CID 106012518
3-bromo-N-(5-bromopentyl)-4-chlorobenzenesulfonamide
CID 107323027
4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65480605
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896
3,4-dichloro-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzenesulfonamide
CID 154739763
3-bromo-4-chloro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 106611588
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83235176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (CID 106611329) is 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCN1CCCCC1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is XFRCPNKTLMEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O2S/c15-13-11-12(5-6-14(13)16)21(19,20)17-7-4-10-18-8-2-1-3-9-18/h5-6,11,17H,1-4,7-10H2.
What are the key properties of 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 395.75 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 106611329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).