(2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide

C24H23N3O4S — CID 124718995

About (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide

(2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide (PubChem CID 124718995) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide.

Molecular Properties

• Compound Name: (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide
• PubChem CID: 124718995
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide
• SMILES: NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C24H23N3O4S/c25-32(30,31)17-11-21-18-4-1-3-15(18)13-26-23(14-7-9-16(10-8-14)27(28)29)20-6-2-5-19(20)22(12-17)24(21)26/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H2,25,30,31)/t15-,18+,19+,20-,23-/m0/s1
• InChIKey: FUJFNZKSUFSRDU-BJTMNOAGSA-N
• XLogP: 4.14
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide?

The IUPAC name of (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide (CID 124718995) is (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide.

What is the SMILES notation for (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide?

The canonical SMILES for (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide is NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@@H]21.

What is the InChIKey of (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide?

The InChIKey is FUJFNZKSUFSRDU-BJTMNOAGSA-N. The full InChI is InChI=1S/C24H23N3O4S/c25-32(30,31)17-11-21-18-4-1-3-15(18)13-26-23(14-7-9-16(10-8-14)27(28)29)20-6-2-5-19(20)22(12-17)24(21)26/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H2,25,30,31)/t15-,18+,19+,20-,23-/m0/s1.

What are the key properties of (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide?

(2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide has a molecular weight of 449.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide is sourced from PubChem (CID 124718995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).