formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide

C23H29N3O8S — CID 171322828

About formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide

formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide (PubChem CID 171322828) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide
• PubChem CID: 171322828
• Molecular Formula: C23H29N3O8S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide
• SMILES: COc1ccc2c(c1)OCCNC(=O)[C@@H](NS(=O)(=O)c1ccccc1)CCCCNC2=O.O=CO
• InChI: InChI=1S/C22H27N3O6S.CH2O2/c1-30-16-10-11-18-20(15-16)31-14-13-24-22(27)19(9-5-6-12-23-21(18)26)25-32(28,29)17-7-3-2-4-8-17;2-1-3/h2-4,7-8,10-11,15,19,25H,5-6,9,12-14H2,1H3,(H,23,26)(H,24,27);1H,(H,2,3)/t19-;/m0./s1
• InChIKey: RXLLOLMPHWNFHD-FYZYNONXSA-N
• XLogP: 1.15
• TPSA: 160.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide?

The IUPAC name of formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide (CID 171322828) is formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide.

What is the SMILES notation for formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide?

The canonical SMILES for formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NS(=O)(=O)c1ccccc1)CCCCNC2=O.O=CO.

What is the InChIKey of formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide?

The InChIKey is RXLLOLMPHWNFHD-FYZYNONXSA-N. The full InChI is InChI=1S/C22H27N3O6S.CH2O2/c1-30-16-10-11-18-20(15-16)31-14-13-24-22(27)19(9-5-6-12-23-21(18)26)25-32(28,29)17-7-3-2-4-8-17;2-1-3/h2-4,7-8,10-11,15,19,25H,5-6,9,12-14H2,1H3,(H,23,26)(H,24,27);1H,(H,2,3)/t19-;/m0./s1.

What are the key properties of formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide?

formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide is sourced from PubChem (CID 171322828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).