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

C23H25N2O4S+ — CID 2655633

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C23H24N2O4S/c26-23-15-19(21-13-17-5-4-6-18(17)14-22(21)29-23)16-24-9-11-25(12-10-24)30(27,28)20-7-2-1-3-8-20/h1-3,7-8,13-15H,4-6,9-12,16H2/p+1
InChIKeyOSQJDGMTJHVFPX-UHFFFAOYSA-O
MW425.53 g/mol
LogP1.37
Rot. Bonds4

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

4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 2655633) has the molecular formula C23H25N2O4S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID2655633
Molecular FormulaC23H25N2O4S+
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C23H24N2O4S/c26-23-15-19(21-13-17-5-4-6-18(17)14-22(21)29-23)16-24-9-11-25(12-10-24)30(27,28)20-7-2-1-3-8-20/h1-3,7-8,13-15H,4-6,9-12,16H2/p+1
InChIKeyOSQJDGMTJHVFPX-UHFFFAOYSA-O
XLogP1.37
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2461285
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 31851924
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2437872
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 7530127
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 16518094

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 2655633) is 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is OSQJDGMTJHVFPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4S/c26-23-15-19(21-13-17-5-4-6-18(17)14-22(21)29-23)16-24-9-11-25(12-10-24)30(27,28)20-7-2-1-3-8-20/h1-3,7-8,13-15H,4-6,9-12,16H2/p+1.
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 425.53 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 2655633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).