4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

C18H21ClN4O3S — CID 2986606

IUPAC4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21ClN4O3S/c19-15-4-6-16(7-5-15)27(25,26)21-10-8-18(24)23-13-11-22(12-14-23)17-3-1-2-9-20-17/h1-7,9,21H,8,10-14H2
InChIKeyVTOBTPOPIIOGAQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP1.75
Rot. Bonds6

About 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 2986606) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID2986606
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21ClN4O3S/c19-15-4-6-16(7-5-15)27(25,26)21-10-8-18(24)23-13-11-22(12-14-23)17-3-1-2-9-20-17/h1-7,9,21H,8,10-14H2
InChIKeyVTOBTPOPIIOGAQ-UHFFFAOYSA-N
XLogP1.75
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (CID 2986606) is 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is VTOBTPOPIIOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c19-15-4-6-16(7-5-15)27(25,26)21-10-8-18(24)23-13-11-22(12-14-23)17-3-1-2-9-20-17/h1-7,9,21H,8,10-14H2.
What are the key properties of 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 408.91 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 2986606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).