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

C30H24ClN5O6S2 — CID 19248316

IUPACN-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C30H24ClN5O6S2/c1-33(2)19-9-3-16(4-10-19)23-24-25(28(39)35(27(24)38)20-11-13-21(14-12-20)36(41)42)43-29-26(23)44-30(40)34(29)15-22(37)32-18-7-5-17(31)6-8-18/h3-14,23-25H,15H2,1-2H3,(H,32,37)/t23-,24-,25+/m0/s1
InChIKeyWCBJERDUSNNMSB-CCDWMCETSA-N
MW650.14 g/mol
LogP4.97
Rot. Bonds7

About N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19248316) has the molecular formula C30H24ClN5O6S2 and a molecular weight of 650.14 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID19248316
Molecular FormulaC30H24ClN5O6S2
Molecular Weight650.14 g/mol
Exact Mass649.09
IUPAC NameN-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C30H24ClN5O6S2/c1-33(2)19-9-3-16(4-10-19)23-24-25(28(39)35(27(24)38)20-11-13-21(14-12-20)36(41)42)43-29-26(23)44-30(40)34(29)15-22(37)32-18-7-5-17(31)6-8-18/h3-14,23-25H,15H2,1-2H3,(H,32,37)/t23-,24-,25+/m0/s1
InChIKeyWCBJERDUSNNMSB-CCDWMCETSA-N
XLogP4.97
TPSA134.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.14
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

2-[8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-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 43847511
2-[(8R)-8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 43846262
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249666
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-(dimethylamino)phenyl]-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 43847159
2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
CID 19248548
ethyl 4-[[2-[(1R,8R,9R)-8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 19248368
ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-nitrophenyl)-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 16959943
2-[(8R)-8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43846010
2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19248451
N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846249
2-[(8S)-8,11-bis(4-chlorophenyl)-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 103596461

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19248316) is N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is CN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is WCBJERDUSNNMSB-CCDWMCETSA-N. The full InChI is InChI=1S/C30H24ClN5O6S2/c1-33(2)19-9-3-16(4-10-19)23-24-25(28(39)35(27(24)38)20-11-13-21(14-12-20)36(41)42)43-29-26(23)44-30(40)34(29)15-22(37)32-18-7-5-17(31)6-8-18/h3-14,23-25H,15H2,1-2H3,(H,32,37)/t23-,24-,25+/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-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-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 650.14 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19248316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).