N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide

C26H38FN5O3S — CID 10029639

About N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide

N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide (PubChem CID 10029639) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide
• PubChem CID: 10029639
• Molecular Formula: C26H38FN5O3S
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C26H38FN5O3S/c1-20(2)36(34,35)30-24(16-21-8-10-23(27)11-9-21)25(33)31-14-12-26(13-15-31,17-32-19-28-18-29-32)22-6-4-3-5-7-22/h8-11,18-20,22,24,30H,3-7,12-17H2,1-2H3/t24-/m0/s1
• InChIKey: GSXXAOVHOYTYCM-DEOSSOPVSA-N
• XLogP: 3.55
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?

The IUPAC name of N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide (CID 10029639) is N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide.

What is the SMILES notation for N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?

The canonical SMILES for N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?

The InChIKey is GSXXAOVHOYTYCM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H38FN5O3S/c1-20(2)36(34,35)30-24(16-21-8-10-23(27)11-9-21)25(33)31-14-12-26(13-15-31,17-32-19-28-18-29-32)22-6-4-3-5-7-22/h8-11,18-20,22,24,30H,3-7,12-17H2,1-2H3/t24-/m0/s1.

What are the key properties of N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?

N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide has a molecular weight of 519.69 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 10029639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).