6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one

C19H19ClN2O4S — CID 19132675

IUPAC6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2O1
InChIInChI=1S/C19H19ClN2O4S/c20-15-2-4-16(5-3-15)21-9-11-22(12-10-21)27(24,25)17-6-7-18-14(13-17)1-8-19(23)26-18/h2-7,13H,1,8-12H2
InChIKeyBRGJLEBHQLGDOV-UHFFFAOYSA-N
MW406.89 g/mol
LogP2.70
Rot. Bonds3

About 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one

6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one (PubChem CID 19132675) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one
PubChem CID19132675
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2O1
InChIInChI=1S/C19H19ClN2O4S/c20-15-2-4-16(5-3-15)21-9-11-22(12-10-21)27(24,25)17-6-7-18-14(13-17)1-8-19(23)26-18/h2-7,13H,1,8-12H2
InChIKeyBRGJLEBHQLGDOV-UHFFFAOYSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3708259
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CID 53000984
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
CID 113076985
4-[6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355504
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CID 1160819
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642503
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-hydroxybenzamide
CID 18413944
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53058977

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one?
The IUPAC name of 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one (CID 19132675) is 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one is O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2O1.
What is the InChIKey of 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one?
The InChIKey is BRGJLEBHQLGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-15-2-4-16(5-3-15)21-9-11-22(12-10-21)27(24,25)17-6-7-18-14(13-17)1-8-19(23)26-18/h2-7,13H,1,8-12H2.
What are the key properties of 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one?
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one has a molecular weight of 406.89 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 19132675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).