N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C32H29ClN4O4S2 — CID 19249127

IUPACN-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C32H29ClN4O4S2/c1-3-35(4-2)22-16-10-19(11-17-22)25-26-27(30(40)37(29(26)39)23-8-6-5-7-9-23)42-31-28(25)43-32(41)36(31)18-24(38)34-21-14-12-20(33)13-15-21/h5-17,25-27H,3-4,18H2,1-2H3,(H,34,38)/t25-,26-,27+/m0/s1
InChIKeyNGLPQESGEXZOPI-GMQQYTKMSA-N
MW633.20 g/mol
LogP5.84
Rot. Bonds8

About N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249127) has the molecular formula C32H29ClN4O4S2 and a molecular weight of 633.20 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID19249127
Molecular FormulaC32H29ClN4O4S2
Molecular Weight633.20 g/mol
Exact Mass632.13
IUPAC NameN-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C32H29ClN4O4S2/c1-3-35(4-2)22-16-10-19(11-17-22)25-26-27(30(40)37(29(26)39)23-8-6-5-7-9-23)42-31-28(25)43-32(41)36(31)18-24(38)34-21-14-12-20(33)13-15-21/h5-17,25-27H,3-4,18H2,1-2H3,(H,34,38)/t25-,26-,27+/m0/s1
InChIKeyNGLPQESGEXZOPI-GMQQYTKMSA-N
XLogP5.84
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.20
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635733
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19247237
2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 16634824
N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635732
2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 43847286
2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-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-fluorophenyl)acetamide
CID 19249157
2-[(8S)-8-(4-chlorophenyl)-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 16635709
2-[8-(4-chlorophenyl)-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 43848147
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248857
2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 43847271
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558254
N-(4-chlorophenyl)-2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19247763

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249127) is N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is NGLPQESGEXZOPI-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H29ClN4O4S2/c1-3-35(4-2)22-16-10-19(11-17-22)25-26-27(30(40)37(29(26)39)23-8-6-5-7-9-23)42-31-28(25)43-32(41)36(31)18-24(38)34-21-14-12-20(33)13-15-21/h5-17,25-27H,3-4,18H2,1-2H3,(H,34,38)/t25-,26-,27+/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 633.20 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).