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

C20H20ClN3O2S — CID 155744561

IUPAC2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
SMILESNC(=O)c1c(Cl)cccc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H20ClN3O2S/c21-15-8-3-9-16(17(15)19(22)25)27-24-20(26)23-18-13-6-1-4-11(13)10-12-5-2-7-14(12)18/h3,8-10H,1-2,4-7H2,(H2,22,25)(H2,23,24,26)
InChIKeyUDKUPJPYTXJLAS-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.25
Rot. Bonds4

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

2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide (PubChem CID 155744561) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
PubChem CID155744561
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
SMILESNC(=O)c1c(Cl)cccc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H20ClN3O2S/c21-15-8-3-9-16(17(15)19(22)25)27-24-20(26)23-18-13-6-1-4-11(13)10-12-5-2-7-14(12)18/h3,8-10H,1-2,4-7H2,(H2,22,25)(H2,23,24,26)
InChIKeyUDKUPJPYTXJLAS-UHFFFAOYSA-N
XLogP4.25
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.25
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 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
The IUPAC name of 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide (CID 155744561) is 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide.
What is the SMILES notation for 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
The canonical SMILES for 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide is NC(=O)c1c(Cl)cccc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
The InChIKey is UDKUPJPYTXJLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-15-8-3-9-16(17(15)19(22)25)27-24-20(26)23-18-13-6-1-4-11(13)10-12-5-2-7-14(12)18/h3,8-10H,1-2,4-7H2,(H2,22,25)(H2,23,24,26).
What are the key properties of 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide?
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide has a molecular weight of 401.92 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide is sourced from PubChem (CID 155744561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).