23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

C66H67ClF10N12O8S2 — CID 160984756

IUPAC23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
SMILESC=CS(=O)(=O)Cl.C=CS(=O)(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)NC[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2
InChIInChI=1S/C33H33F5N6O4S.C31H31F5N6O2.C2H3ClO2S/c1-6-49(46,47)43-15-18(4)42(14-19(43)5)30-21-13-23(35)28-25-24(8-7-22(34)26(25)36)48-16-33(37,38)11-9-20-10-12-39-27(17(2)3)29(20)44(31(21)40-28)32(45)41-30;1-15(2)25-27-18(8-10-37-25)7-9-31(35,36)14-44-22-6-5-20(32)24(34)23(22)26-21(33)11-19-28(40-30(43)42(27)29(19)39-26)41-13-16(3)38-12-17(41)4;1-2-6(3,4)5/h6-8,10,12-13,17-19H,1,9,11,14-16H2,2-5H3;5-6,8,10-11,15-17,38H,7,9,12-14H2,1-4H3;2H,1H2/t18-,19+;16-,17+;/m01./s1
InChIKeySZZBFPCGGVMZDX-NDPZEVPESA-N
MW1445.90 g/mol
LogP11.94
Rot. Bonds7

About 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (PubChem CID 160984756) has the molecular formula C66H67ClF10N12O8S2 and a molecular weight of 1445.90 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
PubChem CID160984756
Molecular FormulaC66H67ClF10N12O8S2
Molecular Weight1445.90 g/mol
Exact Mass1444.42
IUPAC Name23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
SMILESC=CS(=O)(=O)Cl.C=CS(=O)(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)NC[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2
InChIInChI=1S/C33H33F5N6O4S.C31H31F5N6O2.C2H3ClO2S/c1-6-49(46,47)43-15-18(4)42(14-19(43)5)30-21-13-23(35)28-25-24(8-7-22(34)26(25)36)48-16-33(37,38)11-9-20-10-12-39-27(17(2)3)29(20)44(31(21)40-28)32(45)41-30;1-15(2)25-27-18(8-10-37-25)7-9-31(35,36)14-44-22-6-5-20(32)24(34)23(22)26-21(33)11-19-28(40-30(43)42(27)29(19)39-26)41-13-16(3)38-12-17(41)4;1-2-6(3,4)5/h6-8,10,12-13,17-19H,1,9,11,14-16H2,2-5H3;5-6,8,10-11,15-17,38H,7,9,12-14H2,1-4H3;2H,1H2/t18-,19+;16-,17+;/m01./s1
InChIKeySZZBFPCGGVMZDX-NDPZEVPESA-N
XLogP11.94
TPSA229.83 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.90
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
The IUPAC name of 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (CID 160984756) is 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is C=CS(=O)(=O)Cl.C=CS(=O)(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)NC[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
The InChIKey is SZZBFPCGGVMZDX-NDPZEVPESA-N. The full InChI is InChI=1S/C33H33F5N6O4S.C31H31F5N6O2.C2H3ClO2S/c1-6-49(46,47)43-15-18(4)42(14-19(43)5)30-21-13-23(35)28-25-24(8-7-22(34)26(25)36)48-16-33(37,38)11-9-20-10-12-39-27(17(2)3)29(20)44(31(21)40-28)32(45)41-30;1-15(2)25-27-18(8-10-37-25)7-9-31(35,36)14-44-22-6-5-20(32)24(34)23(22)26-21(33)11-19-28(40-30(43)42(27)29(19)39-26)41-13-16(3)38-12-17(41)4;1-2-6(3,4)5/h6-8,10,12-13,17-19H,1,9,11,14-16H2,2-5H3;5-6,8,10-11,15-17,38H,7,9,12-14H2,1-4H3;2H,1H2/t18-,19+;16-,17+;/m01./s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one has a molecular weight of 1445.90 g/mol, XLogP of 11.94, 7 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;ethenesulfonyl chloride;23-[(2S,5R)-4-ethenylsulfonyl-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is sourced from PubChem (CID 160984756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).