N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide

C30H30N4O5S — CID 67860207

IUPACN-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
SMILESO=C(Cc1ccccc1)N1CCN(C(=O)C(Cc2ccc(O)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C30H30N4O5S/c35-25-11-9-23(10-12-25)19-27(32-40(38,39)28-8-4-7-24-21-31-14-13-26(24)28)30(37)34-17-15-33(16-18-34)29(36)20-22-5-2-1-3-6-22/h1-14,21,27,32,35H,15-20H2
InChIKeyDFCXUAMAFAPLKI-UHFFFAOYSA-N
MW558.66 g/mol
LogP2.74
Rot. Bonds8

About N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide

N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide (PubChem CID 67860207) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
PubChem CID67860207
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC NameN-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
SMILESO=C(Cc1ccccc1)N1CCN(C(=O)C(Cc2ccc(O)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C30H30N4O5S/c35-25-11-9-23(10-12-25)19-27(32-40(38,39)28-8-4-7-24-21-31-14-13-26(24)28)30(37)34-17-15-33(16-18-34)29(36)20-22-5-2-1-3-6-22/h1-14,21,27,32,35H,15-20H2
InChIKeyDFCXUAMAFAPLKI-UHFFFAOYSA-N
XLogP2.74
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]quinoline-8-sulfonamide
CID 20950520
N-(1-oxo-4-phenyl-1-piperidin-1-ylbutan-2-yl)naphthalene-1-sulfonamide
CID 58504910
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 66997380
(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
CID 22876291
N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 98209513
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide (CID 67860207) is N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide is O=C(Cc1ccccc1)N1CCN(C(=O)C(Cc2ccc(O)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
The InChIKey is DFCXUAMAFAPLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c35-25-11-9-23(10-12-25)19-27(32-40(38,39)28-8-4-7-24-21-31-14-13-26(24)28)30(37)34-17-15-33(16-18-34)29(36)20-22-5-2-1-3-6-22/h1-14,21,27,32,35H,15-20H2.
What are the key properties of N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide?
N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide has a molecular weight of 558.66 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 67860207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).