2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one

C30H33N5O3S — CID 139650098

IUPAC2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2nn(S(=O)(=O)Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C30H33N5O3S/c36-30-26-13-5-4-12-25(26)22-34(30)17-9-8-16-32-18-20-33(21-19-32)29-27-14-6-7-15-28(27)35(31-29)39(37,38)23-24-10-2-1-3-11-24/h1-7,10-15H,8-9,16-23H2
InChIKeyKBNPEZMFLRFPKM-UHFFFAOYSA-N
MW543.69 g/mol
LogP3.97
Rot. Bonds9

About 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one

2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one (PubChem CID 139650098) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
PubChem CID139650098
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2nn(S(=O)(=O)Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C30H33N5O3S/c36-30-26-13-5-4-12-25(26)22-34(30)17-9-8-16-32-18-20-33(21-19-32)29-27-14-6-7-15-28(27)35(31-29)39(37,38)23-24-10-2-1-3-11-24/h1-7,10-15H,8-9,16-23H2
InChIKeyKBNPEZMFLRFPKM-UHFFFAOYSA-N
XLogP3.97
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one (CID 139650098) is 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCCN1CCN(c2nn(S(=O)(=O)Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The InChIKey is KBNPEZMFLRFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c36-30-26-13-5-4-12-25(26)22-34(30)17-9-8-16-32-18-20-33(21-19-32)29-27-14-6-7-15-28(27)35(31-29)39(37,38)23-24-10-2-1-3-11-24/h1-7,10-15H,8-9,16-23H2.
What are the key properties of 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one has a molecular weight of 543.69 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 139650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).