4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

C22H22Cl2N2O4S — CID 4794683

IUPAC4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)c2cc1C
InChIInChI=1S/C22H22Cl2N2O4S/c1-14-9-18-16(11-22(27)30-20(18)10-15(14)2)13-25-5-7-26(8-6-25)31(28,29)21-12-17(23)3-4-19(21)24/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyDXHOHRQXXVCZJO-UHFFFAOYSA-N
MW481.40 g/mol
LogP4.22
Rot. Bonds4

About 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 4794683) has the molecular formula C22H22Cl2N2O4S and a molecular weight of 481.40 g/mol. Its IUPAC name is 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID4794683
Molecular FormulaC22H22Cl2N2O4S
Molecular Weight481.40 g/mol
Exact Mass480.07
IUPAC Name4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)c2cc1C
InChIInChI=1S/C22H22Cl2N2O4S/c1-14-9-18-16(11-22(27)30-20(18)10-15(14)2)13-25-5-7-26(8-6-25)31(28,29)21-12-17(23)3-4-19(21)24/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyDXHOHRQXXVCZJO-UHFFFAOYSA-N
XLogP4.22
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.22
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

4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
1-(2,5-dichlorophenyl)sulfonyl-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine
CID 22208359
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 6734604
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
CID 19582940
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 4794683) is 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)c2cc1C.
What is the InChIKey of 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is DXHOHRQXXVCZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4S/c1-14-9-18-16(11-22(27)30-20(18)10-15(14)2)13-25-5-7-26(8-6-25)31(28,29)21-12-17(23)3-4-19(21)24/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 481.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 4794683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).