1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide

C23H23ClFN3O4S2 — CID 16925229

About 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16925229) has the molecular formula C23H23ClFN3O4S2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 16925229
• Molecular Formula: C23H23ClFN3O4S2
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.08
• IUPAC Name: 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N(CC1CCCO1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H23ClFN3O4S2/c24-15-5-8-18(9-6-15)34(30,31)28-11-1-4-20(28)22(29)27(14-17-3-2-12-32-17)23-26-19-10-7-16(25)13-21(19)33-23/h5-10,13,17,20H,1-4,11-12,14H2
• InChIKey: FVMSTARUYFVJMF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16925229) is 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N(CC1CCCO1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is FVMSTARUYFVJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4S2/c24-15-5-8-18(9-6-15)34(30,31)28-11-1-4-20(28)22(29)27(14-17-3-2-12-32-17)23-26-19-10-7-16(25)13-21(19)33-23/h5-10,13,17,20H,1-4,11-12,14H2.

What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?

1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16925229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).