5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide

C20H20FN3O2S — CID 155432090

IUPAC5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
SMILESNC(=O)c1cc(F)ccc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H20FN3O2S/c21-13-7-8-17(16(10-13)19(22)25)27-24-20(26)23-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,22,25)(H2,23,24,26)
InChIKeyQYCZOVMWIOIUBX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.73
Rot. Bonds4

About 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide

5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide (PubChem CID 155432090) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide.

Molecular Properties

Compound Name5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
PubChem CID155432090
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
SMILESNC(=O)c1cc(F)ccc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H20FN3O2S/c21-13-7-8-17(16(10-13)19(22)25)27-24-20(26)23-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,22,25)(H2,23,24,26)
InChIKeyQYCZOVMWIOIUBX-UHFFFAOYSA-N
XLogP3.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
The IUPAC name of 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide (CID 155432090) is 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide.
What is the SMILES notation for 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
The canonical SMILES for 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide is NC(=O)c1cc(F)ccc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
The InChIKey is QYCZOVMWIOIUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-13-7-8-17(16(10-13)19(22)25)27-24-20(26)23-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,22,25)(H2,23,24,26).
What are the key properties of 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide has a molecular weight of 385.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide is sourced from PubChem (CID 155432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).