(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C24H27N3O4S — CID 90264308

IUPAC(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCCC[C@]12C[C@H]3C(=O)N[C@@H](CC)C(=O)N3[C@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C24H27N3O4S/c1-3-14-24-15-20-21(28)25-18(4-2)22(29)26(20)23(24)27(19-13-9-8-12-17(19)24)32(30,31)16-10-6-5-7-11-16/h5-13,18,20,23H,3-4,14-15H2,1-2H3,(H,25,28)/t18-,20-,23-,24+/m0/s1
InChIKeyWRAZPZXEUAGJDC-SFTZYOPASA-N
MW453.56 g/mol
LogP2.77
Rot. Bonds5

About (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 90264308) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID90264308
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCCC[C@]12C[C@H]3C(=O)N[C@@H](CC)C(=O)N3[C@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C24H27N3O4S/c1-3-14-24-15-20-21(28)25-18(4-2)22(29)26(20)23(24)27(19-13-9-8-12-17(19)24)32(30,31)16-10-6-5-7-11-16/h5-13,18,20,23H,3-4,14-15H2,1-2H3,(H,25,28)/t18-,20-,23-,24+/m0/s1
InChIKeyWRAZPZXEUAGJDC-SFTZYOPASA-N
XLogP2.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 90264308) is (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CCC[C@]12C[C@H]3C(=O)N[C@@H](CC)C(=O)N3[C@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12.
What is the InChIKey of (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is WRAZPZXEUAGJDC-SFTZYOPASA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-14-24-15-20-21(28)25-18(4-2)22(29)26(20)23(24)27(19-13-9-8-12-17(19)24)32(30,31)16-10-6-5-7-11-16/h5-13,18,20,23H,3-4,14-15H2,1-2H3,(H,25,28)/t18-,20-,23-,24+/m0/s1.
What are the key properties of (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 453.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 90264308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).