2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

C30H25FN4O8S3 — CID 16636335

IUPAC2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1OC
InChIInChI=1S/C30H25FN4O8S3/c1-42-20-12-3-15(13-21(20)43-2)23-24-25(28(38)35(27(24)37)18-8-4-16(31)5-9-18)44-29-26(23)45-30(39)34(29)14-22(36)33-17-6-10-19(11-7-17)46(32,40)41/h3-13,23-25H,14H2,1-2H3,(H,33,36)(H2,32,40,41)/t23-,24?,25?/m1/s1
InChIKeyHYKFKFDUFTXXAL-CZUALIRWSA-N
MW684.75 g/mol
LogP3.15
Rot. Bonds8

About 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16636335) has the molecular formula C30H25FN4O8S3 and a molecular weight of 684.75 g/mol. Its IUPAC name is 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID16636335
Molecular FormulaC30H25FN4O8S3
Molecular Weight684.75 g/mol
Exact Mass684.08
IUPAC Name2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1OC
InChIInChI=1S/C30H25FN4O8S3/c1-42-20-12-3-15(13-21(20)43-2)23-24-25(28(38)35(27(24)37)18-8-4-16(31)5-9-18)44-29-26(23)45-30(39)34(29)14-22(36)33-17-6-10-19(11-7-17)46(32,40)41/h3-13,23-25H,14H2,1-2H3,(H,33,36)(H2,32,40,41)/t23-,24?,25?/m1/s1
InChIKeyHYKFKFDUFTXXAL-CZUALIRWSA-N
XLogP3.15
TPSA167.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 19249729
2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 43848233
2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 16558191
2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 21227529
ethyl 4-[[2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 19249714
ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862427
2-[(8R)-11-(4-chlorophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 43846071
(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 18862787
2-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 18862667
2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635705
2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 43847967
2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 43845827

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16636335) is 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is COc1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1OC.
What is the InChIKey of 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is HYKFKFDUFTXXAL-CZUALIRWSA-N. The full InChI is InChI=1S/C30H25FN4O8S3/c1-42-20-12-3-15(13-21(20)43-2)23-24-25(28(38)35(27(24)37)18-8-4-16(31)5-9-18)44-29-26(23)45-30(39)34(29)14-22(36)33-17-6-10-19(11-7-17)46(32,40)41/h3-13,23-25H,14H2,1-2H3,(H,33,36)(H2,32,40,41)/t23-,24?,25?/m1/s1.
What are the key properties of 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 684.75 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16636335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).