[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one

C67H74N10O13S3 — CID 162151836

IUPAC[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21.O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccccc2)CC1.O=C(C1CN(S(=O)(=O)c2cccc3c2OCCO3)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S.C22H25N3O5S.C22H23N3O4S/c1-24-21-8-7-20(13-17(21)14-22(24)28)32(30,31)27-15-18(16-27)23(29)26-11-9-25(10-12-26)19-5-3-2-4-6-19;26-22(24-11-9-23(10-12-24)18-5-2-1-3-6-18)17-15-25(16-17)31(27,28)20-8-4-7-19-21(20)30-14-13-29-19;26-22(24-11-9-23(10-12-24)19-4-2-1-3-5-19)18-15-25(16-18)30(27,28)20-6-7-21-17(14-20)8-13-29-21/h2-8,13,18H,9-12,14-16H2,1H3;1-8,17H,9-16H2;1-8,13-14,18H,9-12,15-16H2
InChIKeyZLHWGPNRHZZTML-UHFFFAOYSA-N
MW1323.59 g/mol
LogP5.00
Rot. Bonds12

About [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one

[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one (PubChem CID 162151836) has the molecular formula C67H74N10O13S3 and a molecular weight of 1323.59 g/mol. Its IUPAC name is [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one.

Molecular Properties

Compound Name[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one
PubChem CID162151836
Molecular FormulaC67H74N10O13S3
Molecular Weight1323.59 g/mol
Exact Mass1322.46
IUPAC Name[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21.O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccccc2)CC1.O=C(C1CN(S(=O)(=O)c2cccc3c2OCCO3)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S.C22H25N3O5S.C22H23N3O4S/c1-24-21-8-7-20(13-17(21)14-22(24)28)32(30,31)27-15-18(16-27)23(29)26-11-9-25(10-12-26)19-5-3-2-4-6-19;26-22(24-11-9-23(10-12-24)18-5-2-1-3-6-18)17-15-25(16-17)31(27,28)20-8-4-7-19-21(20)30-14-13-29-19;26-22(24-11-9-23(10-12-24)19-4-2-1-3-5-19)18-15-25(16-18)30(27,28)20-6-7-21-17(14-20)8-13-29-21/h2-8,13,18H,9-12,14-16H2,1H3;1-8,17H,9-16H2;1-8,13-14,18H,9-12,15-16H2
InChIKeyZLHWGPNRHZZTML-UHFFFAOYSA-N
XLogP5.00
TPSA234.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one?
The IUPAC name of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one (CID 162151836) is [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one.
What is the SMILES notation for [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one?
The canonical SMILES for [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one is CN1C(=O)Cc2cc(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21.O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccccc2)CC1.O=C(C1CN(S(=O)(=O)c2cccc3c2OCCO3)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one?
The InChIKey is ZLHWGPNRHZZTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S.C22H25N3O5S.C22H23N3O4S/c1-24-21-8-7-20(13-17(21)14-22(24)28)32(30,31)27-15-18(16-27)23(29)26-11-9-25(10-12-26)19-5-3-2-4-6-19;26-22(24-11-9-23(10-12-24)18-5-2-1-3-6-18)17-15-25(16-17)31(27,28)20-8-4-7-19-21(20)30-14-13-29-19;26-22(24-11-9-23(10-12-24)19-4-2-1-3-5-19)18-15-25(16-18)30(27,28)20-6-7-21-17(14-20)8-13-29-21/h2-8,13,18H,9-12,14-16H2,1H3;1-8,17H,9-16H2;1-8,13-14,18H,9-12,15-16H2.
What are the key properties of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one?
[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one has a molecular weight of 1323.59 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]sulfonyl-3H-indol-2-one is sourced from PubChem (CID 162151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).