5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide

C20H26ClN3O4S3 — CID 175714150

IUPAC5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2C3CCCC2CCC3)s1
InChIInChI=1S/C20H26ClN3O4S3/c1-23(2)31(27,28)19-13-12-18(29-19)30(25,26)22-17-11-5-10-16(21)20(17)24-14-6-3-7-15(24)9-4-8-14/h5,10-15,22H,3-4,6-9H2,1-2H3
InChIKeyPXFACOGBIANSFE-UHFFFAOYSA-N
MW504.10 g/mol
LogP4.36
Rot. Bonds6

About 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide

5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide (PubChem CID 175714150) has the molecular formula C20H26ClN3O4S3 and a molecular weight of 504.10 g/mol. Its IUPAC name is 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide.

Molecular Properties

Compound Name5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
PubChem CID175714150
Molecular FormulaC20H26ClN3O4S3
Molecular Weight504.10 g/mol
Exact Mass503.08
IUPAC Name5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2C3CCCC2CCC3)s1
InChIInChI=1S/C20H26ClN3O4S3/c1-23(2)31(27,28)19-13-12-18(29-19)30(25,26)22-17-11-5-10-16(21)20(17)24-14-6-3-7-15(24)9-4-8-14/h5,10-15,22H,3-4,6-9H2,1-2H3
InChIKeyPXFACOGBIANSFE-UHFFFAOYSA-N
XLogP4.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.10
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The IUPAC name of 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide (CID 175714150) is 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide.
What is the SMILES notation for 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The canonical SMILES for 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2C3CCCC2CCC3)s1.
What is the InChIKey of 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The InChIKey is PXFACOGBIANSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S3/c1-23(2)31(27,28)19-13-12-18(29-19)30(25,26)22-17-11-5-10-16(21)20(17)24-14-6-3-7-15(24)9-4-8-14/h5,10-15,22H,3-4,6-9H2,1-2H3.
What are the key properties of 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide has a molecular weight of 504.10 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide is sourced from PubChem (CID 175714150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).