3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide

C24H27Cl2N3O3S — CID 44529809

IUPAC3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cc(OCCCN2CCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1
InChIInChI=1S/C24H27Cl2N3O3S/c1-17-15-24(20-5-2-3-6-23(20)27-17)32-14-4-11-29-12-9-18(10-13-29)28-33(30,31)19-7-8-21(25)22(26)16-19/h2-3,5-8,15-16,18,28H,4,9-14H2,1H3
InChIKeyUCYULHKIUZOKKA-UHFFFAOYSA-N
MW508.47 g/mol
LogP5.06
Rot. Bonds8

About 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide

3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 44529809) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide
PubChem CID44529809
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC Name3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cc(OCCCN2CCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1
InChIInChI=1S/C24H27Cl2N3O3S/c1-17-15-24(20-5-2-3-6-23(20)27-17)32-14-4-11-29-12-9-18(10-13-29)28-33(30,31)19-7-8-21(25)22(26)16-19/h2-3,5-8,15-16,18,28H,4,9-14H2,1H3
InChIKeyUCYULHKIUZOKKA-UHFFFAOYSA-N
XLogP5.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide (CID 44529809) is 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide is Cc1cc(OCCCN2CCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1.
What is the InChIKey of 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is UCYULHKIUZOKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-17-15-24(20-5-2-3-6-23(20)27-17)32-14-4-11-29-12-9-18(10-13-29)28-33(30,31)19-7-8-21(25)22(26)16-19/h2-3,5-8,15-16,18,28H,4,9-14H2,1H3.
What are the key properties of 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide?
3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 508.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 44529809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).