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

C21H23N2NaO4S — CID 155660731

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
CID 154966711
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
sodium [(E)-3-(dimethylamino)prop-1-enyl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 156840068
2-[(3-methoxyphenyl)methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 86989533
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
2-(3-methoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 43338181
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-1-(3-methoxyphenyl)methanesulfonamide
CID 43990206
methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
CID 159689199
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
1-(3-methoxyphenyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 51488466
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 61077516
1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224180

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).