4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide

C27H34FN3O6S2 — CID 57391494

IUPAC4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIInChI=1S/C27H34FN3O6S2/c1-18(2)25-27(34)29-21(16-32)17-38-14-4-3-13-37-22-9-5-19(6-10-22)15-24(26(33)30-25)31-39(35,36)23-11-7-20(28)8-12-23/h5-12,16,18,21,24-25,31H,3-4,13-15,17H2,1-2H3,(H,29,34)(H,30,33)/t21-,24+,25+/m1/s1
InChIKeyNKOTVYQMDQLCLO-ZODMCCGTSA-N
MW579.72 g/mol
LogP2.45
Rot. Bonds5

About 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide

4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide (PubChem CID 57391494) has the molecular formula C27H34FN3O6S2 and a molecular weight of 579.72 g/mol. Its IUPAC name is 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide
PubChem CID57391494
Molecular FormulaC27H34FN3O6S2
Molecular Weight579.72 g/mol
Exact Mass579.19
IUPAC Name4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIInChI=1S/C27H34FN3O6S2/c1-18(2)25-27(34)29-21(16-32)17-38-14-4-3-13-37-22-9-5-19(6-10-22)15-24(26(33)30-25)31-39(35,36)23-11-7-20(28)8-12-23/h5-12,16,18,21,24-25,31H,3-4,13-15,17H2,1-2H3,(H,29,34)(H,30,33)/t21-,24+,25+/m1/s1
InChIKeyNKOTVYQMDQLCLO-ZODMCCGTSA-N
XLogP2.45
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide (CID 57391494) is 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide is CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O.
What is the InChIKey of 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide?
The InChIKey is NKOTVYQMDQLCLO-ZODMCCGTSA-N. The full InChI is InChI=1S/C27H34FN3O6S2/c1-18(2)25-27(34)29-21(16-32)17-38-14-4-3-13-37-22-9-5-19(6-10-22)15-24(26(33)30-25)31-39(35,36)23-11-7-20(28)8-12-23/h5-12,16,18,21,24-25,31H,3-4,13-15,17H2,1-2H3,(H,29,34)(H,30,33)/t21-,24+,25+/m1/s1.
What are the key properties of 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide?
4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide has a molecular weight of 579.72 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide is sourced from PubChem (CID 57391494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).