4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C27H26N2O4S — CID 2461285

IUPAC4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C27H26N2O4S/c30-27-17-23(25-15-21-6-3-7-22(21)16-26(25)33-27)18-28-10-12-29(13-11-28)34(31,32)24-9-8-19-4-1-2-5-20(19)14-24/h1-2,4-5,8-9,14-17H,3,6-7,10-13,18H2
InChIKeyCJFCPTSQXGXANI-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.94
Rot. Bonds4

About 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 2461285) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID2461285
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C27H26N2O4S/c30-27-17-23(25-15-21-6-3-7-22(21)16-26(25)33-27)18-28-10-12-29(13-11-28)34(31,32)24-9-8-19-4-1-2-5-20(19)14-24/h1-2,4-5,8-9,14-17H,3,6-7,10-13,18H2
InChIKeyCJFCPTSQXGXANI-UHFFFAOYSA-N
XLogP3.94
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 31851924
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 1150418
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 42994897
4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 942179
4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 3700815
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318

Frequently Asked Questions

What is the IUPAC name of 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 2461285) is 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is CJFCPTSQXGXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c30-27-17-23(25-15-21-6-3-7-22(21)16-26(25)33-27)18-28-10-12-29(13-11-28)34(31,32)24-9-8-19-4-1-2-5-20(19)14-24/h1-2,4-5,8-9,14-17H,3,6-7,10-13,18H2.
What are the key properties of 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 474.58 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 2461285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).