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

C17H16Cl2F3N3O2S — CID 118855365

About 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide

4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 118855365) has the molecular formula C17H16Cl2F3N3O2S and a molecular weight of 454.30 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide
• PubChem CID: 118855365
• Molecular Formula: C17H16Cl2F3N3O2S
• Molecular Weight: 454.30 g/mol
• Exact Mass: 453.03
• IUPAC Name: 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide
• SMILES: O=S(=O)(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C17H16Cl2F3N3O2S/c18-12-3-5-14(6-4-12)28(26,27)24-13-2-1-7-25(10-13)16-15(19)8-11(9-23-16)17(20,21)22/h3-6,8-9,13,24H,1-2,7,10H2/t13-/m0/s1
• InChIKey: DWBXCSXXJMBQTI-ZDUSSCGKSA-N
• XLogP: 4.35
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.30
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide (CID 118855365) is 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?

The InChIKey is DWBXCSXXJMBQTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O2S/c18-12-3-5-14(6-4-12)28(26,27)24-13-2-1-7-25(10-13)16-15(19)8-11(9-23-16)17(20,21)22/h3-6,8-9,13,24H,1-2,7,10H2/t13-/m0/s1.

What are the key properties of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?

4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 454.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118855365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).