N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide

C27H28ClN3O3S — CID 24730700

IUPACN-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide
SMILESO=S(=O)(c1cccc2cccnc12)N(Cc1ccco1)C1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClN3O3S/c28-23-10-8-21(9-11-23)12-16-30-17-13-24(14-18-30)31(20-25-6-3-19-34-25)35(32,33)26-7-1-4-22-5-2-15-29-27(22)26/h1-11,15,19,24H,12-14,16-18,20H2
InChIKeyUVWIVZFHGCIHPI-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.38
Rot. Bonds8

About N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide

N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide (PubChem CID 24730700) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide
PubChem CID24730700
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC NameN-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide
SMILESO=S(=O)(c1cccc2cccnc12)N(Cc1ccco1)C1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClN3O3S/c28-23-10-8-21(9-11-23)12-16-30-17-13-24(14-18-30)31(20-25-6-3-19-34-25)35(32,33)26-7-1-4-22-5-2-15-29-27(22)26/h1-11,15,19,24H,12-14,16-18,20H2
InChIKeyUVWIVZFHGCIHPI-UHFFFAOYSA-N
XLogP5.38
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide?
The IUPAC name of N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide (CID 24730700) is N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide.
What is the SMILES notation for N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide?
The canonical SMILES for N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide is O=S(=O)(c1cccc2cccnc12)N(Cc1ccco1)C1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide?
The InChIKey is UVWIVZFHGCIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c28-23-10-8-21(9-11-23)12-16-30-17-13-24(14-18-30)31(20-25-6-3-19-34-25)35(32,33)26-7-1-4-22-5-2-15-29-27(22)26/h1-11,15,19,24H,12-14,16-18,20H2.
What are the key properties of N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide?
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide has a molecular weight of 510.06 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(furan-2-ylmethyl)quinoline-8-sulfonamide is sourced from PubChem (CID 24730700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).