3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide

C17H17ClF3N3O2S — CID 99874881

About 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide

3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 99874881) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 99874881
• Molecular Formula: C17H17ClF3N3O2S
• Molecular Weight: 419.86 g/mol
• Exact Mass: 419.07
• IUPAC Name: 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
• InChI: InChI=1S/C17H17ClF3N3O2S/c1-11-14(18)3-2-4-15(11)27(25,26)23-13-7-8-24(10-13)16-6-5-12(9-22-16)17(19,20)21/h2-6,9,13,23H,7-8,10H2,1H3/t13-/m0/s1
• InChIKey: ZFJOEMCPBGTRIS-ZDUSSCGKSA-N
• XLogP: 3.62
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.86
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide (CID 99874881) is 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1.

What is the InChIKey of 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is ZFJOEMCPBGTRIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-11-14(18)3-2-4-15(11)27(25,26)23-13-7-8-24(10-13)16-6-5-12(9-22-16)17(19,20)21/h2-6,9,13,23H,7-8,10H2,1H3/t13-/m0/s1.

What are the key properties of 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide?

3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 419.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 99874881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).