N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride

C20H25BrCl2N2O3S — CID 87994016

IUPACN-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(OCCCN1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrClN2O3S.ClH/c21-17-5-9-19(10-6-17)24(27-16-4-15-23-13-2-1-3-14-23)28(25,26)20-11-7-18(22)8-12-20;/h5-12H,1-4,13-16H2;1H
InChIKeyLLIIUBPMZNFBDO-UHFFFAOYSA-N
MW524.31 g/mol
LogP5.53
Rot. Bonds8

About N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride

N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride (PubChem CID 87994016) has the molecular formula C20H25BrCl2N2O3S and a molecular weight of 524.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride
PubChem CID87994016
Molecular FormulaC20H25BrCl2N2O3S
Molecular Weight524.31 g/mol
Exact Mass522.01
IUPAC NameN-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(OCCCN1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrClN2O3S.ClH/c21-17-5-9-19(10-6-17)24(27-16-4-15-23-13-2-1-3-14-23)28(25,26)20-11-7-18(22)8-12-20;/h5-12H,1-4,13-16H2;1H
InChIKeyLLIIUBPMZNFBDO-UHFFFAOYSA-N
XLogP5.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride (CID 87994016) is N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccc(Cl)cc1)N(OCCCN1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride?
The InChIKey is LLIIUBPMZNFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN2O3S.ClH/c21-17-5-9-19(10-6-17)24(27-16-4-15-23-13-2-1-3-14-23)28(25,26)20-11-7-18(22)8-12-20;/h5-12H,1-4,13-16H2;1H.
What are the key properties of N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride?
N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride has a molecular weight of 524.31 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 87994016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).