4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide

C23H25ClN4O2S — CID 16806780

IUPAC4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2S/c24-20-8-10-22(11-9-20)31(29,30)26-18-23(19-5-4-12-25-17-19)28-15-13-27(14-16-28)21-6-2-1-3-7-21/h1-12,17,23,26H,13-16,18H2
InChIKeyHFNRXJPDUOVCNH-UHFFFAOYSA-N
MW457.00 g/mol
LogP3.58
Rot. Bonds7

About 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide

4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 16806780) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID16806780
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2S/c24-20-8-10-22(11-9-20)31(29,30)26-18-23(19-5-4-12-25-17-19)28-15-13-27(14-16-28)21-6-2-1-3-7-21/h1-12,17,23,26H,13-16,18H2
InChIKeyHFNRXJPDUOVCNH-UHFFFAOYSA-N
XLogP3.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide (CID 16806780) is 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide is O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is HFNRXJPDUOVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c24-20-8-10-22(11-9-20)31(29,30)26-18-23(19-5-4-12-25-17-19)28-15-13-27(14-16-28)21-6-2-1-3-7-21/h1-12,17,23,26H,13-16,18H2.
What are the key properties of 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 457.00 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16806780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).