2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

C24H19Cl2N5O5S3 — CID 90057735

About 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (PubChem CID 90057735) has the molecular formula C24H19Cl2N5O5S3 and a molecular weight of 624.55 g/mol. Its IUPAC name is 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90057735
• Molecular Formula: C24H19Cl2N5O5S3
• Molecular Weight: 624.55 g/mol
• Exact Mass: 622.99
• IUPAC Name: 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
• SMILES: NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(Cl)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
• InChI: InChI=1S/C24H19Cl2N5O5S3/c25-17-8-6-15(10-18(17)26)16-7-9-19-20(11-16)37-24(29-19)22(38(32,33)13-14-4-2-1-3-5-14)23-31-30-21(36-23)12-28-39(27,34)35/h1-11,22,28H,12-13H2,(H2,27,34,35)
• InChIKey: UQTPHMQZGCEMKG-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 158.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (CID 90057735) is 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(Cl)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1.

What is the InChIKey of 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

The InChIKey is UQTPHMQZGCEMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O5S3/c25-17-8-6-15(10-18(17)26)16-7-9-19-20(11-16)37-24(29-19)22(38(32,33)13-14-4-2-1-3-5-14)23-31-30-21(36-23)12-28-39(27,34)35/h1-11,22,28H,12-13H2,(H2,27,34,35).

What are the key properties of 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole has a molecular weight of 624.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90057735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).