(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C24H19ClN4O4S — CID 98045427

IUPAC(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESC[C@]12Oc3ccc([N+](=O)[O-])cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN4O4S/c1-24-20(22(30)26-15-9-7-14(25)8-10-15)21(18-13-17(29(31)32)11-12-19(18)33-24)27-23(34)28(24)16-5-3-2-4-6-16/h2-13,20-21H,1H3,(H,26,30)(H,27,34)/t20-,21+,24+/m0/s1
InChIKeyCZWNQUZJIGWXNY-YZUZCNPQSA-N
MW494.96 g/mol
LogP5.05
Rot. Bonds4

About (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045427) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045427
Molecular FormulaC24H19ClN4O4S
Molecular Weight494.96 g/mol
Exact Mass494.08
IUPAC Name(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESC[C@]12Oc3ccc([N+](=O)[O-])cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN4O4S/c1-24-20(22(30)26-15-9-7-14(25)8-10-15)21(18-13-17(29(31)32)11-12-19(18)33-24)27-23(34)28(24)16-5-3-2-4-6-16/h2-13,20-21H,1H3,(H,26,30)(H,27,34)/t20-,21+,24+/m0/s1
InChIKeyCZWNQUZJIGWXNY-YZUZCNPQSA-N
XLogP5.05
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3456756
(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124748374
4-chloro-N-(4-chlorophenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 53489522
4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4232907
(1S,9S,13R)-4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045375
(1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735837
(1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045211
(1R,9R,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694271
(1S,9S,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694270
N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5158471
(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045388
(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611589

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045427) is (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is C[C@]12Oc3ccc([N+](=O)[O-])cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is CZWNQUZJIGWXNY-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c1-24-20(22(30)26-15-9-7-14(25)8-10-15)21(18-13-17(29(31)32)11-12-19(18)33-24)27-23(34)28(24)16-5-3-2-4-6-16/h2-13,20-21H,1H3,(H,26,30)(H,27,34)/t20-,21+,24+/m0/s1.
What are the key properties of (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98045427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).