N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide

C22H24N4O3S — CID 16748740

IUPACN-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24N4O3S/c27-22(26-15-13-25(14-16-26)19-6-2-1-3-7-19)10-12-24-30(28,29)21-8-4-5-18-17-23-11-9-20(18)21/h1-9,11,17,24H,10,12-16H2
InChIKeyQUTUNUKDKIGTMT-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.25
Rot. Bonds6

About N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide

N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide (PubChem CID 16748740) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide
PubChem CID16748740
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24N4O3S/c27-22(26-15-13-25(14-16-26)19-6-2-1-3-7-19)10-12-24-30(28,29)21-8-4-5-18-17-23-11-9-20(18)21/h1-9,11,17,24H,10,12-16H2
InChIKeyQUTUNUKDKIGTMT-UHFFFAOYSA-N
XLogP2.25
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide (CID 16748740) is N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide is O=C(CCNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide?
The InChIKey is QUTUNUKDKIGTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-22(26-15-13-25(14-16-26)19-6-2-1-3-7-19)10-12-24-30(28,29)21-8-4-5-18-17-23-11-9-20(18)21/h1-9,11,17,24H,10,12-16H2.
What are the key properties of N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide?
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide has a molecular weight of 424.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16748740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).