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Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide

C21H23N2NaO4S — CID 155660731

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACsodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide
SMILESCOc1cccc(CS(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+]
InChIInChI=1S/C21H24N2O4S.Na/c1-27-17-8-2-5-14(11-17)13-28(25,26)23-21(24)22-20-18-9-3-6-15(18)12-16-7-4-10-19(16)20;/h2,5,8,11-12H,3-4,6-7,9-10,13H2,1H3,(H2,22,23,24);/q;+1/p-1
InChIKeyPGPCQEBLIMGQFS-UHFFFAOYSA-M
MW422.48 g/mol
LogP1.11
Rot. Bonds5

About Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide

Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide (PubChem CID 155660731) has the molecular formula C21H23N2NaO4S and a molecular weight of 422.48 g/mol. Its IUPAC name is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide.

Molecular Properties

Compound NameSodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide
PubChem CID155660731
Molecular FormulaC21H23N2NaO4S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide
SMILESCOc1cccc(CS(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+]
InChIInChI=1S/C21H24N2O4S.Na/c1-27-17-8-2-5-14(11-17)13-28(25,26)23-21(24)22-20-18-9-3-6-15(18)12-16-7-4-10-19(16)20;/h2,5,8,11-12H,3-4,6-7,9-10,13H2,1H3,(H2,22,23,24);/q;+1/p-1
InChIKeyPGPCQEBLIMGQFS-UHFFFAOYSA-M
XLogP1.11
TPSA86.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide?
The IUPAC name of Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide (CID 155660731) is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide.
What is the SMILES notation for Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide?
The canonical SMILES for Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide is COc1cccc(CS(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+].
What is the InChIKey of Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide?
The InChIKey is PGPCQEBLIMGQFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N2O4S.Na/c1-27-17-8-2-5-14(11-17)13-28(25,26)23-21(24)22-20-18-9-3-6-15(18)12-16-7-4-10-19(16)20;/h2,5,8,11-12H,3-4,6-7,9-10,13H2,1H3,(H2,22,23,24);/q;+1/p-1.
What are the key properties of Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide?
Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide has a molecular weight of 422.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide is sourced from PubChem (CID 155660731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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