N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide

C19H29FN4O5S — CID 135198079

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 135198079) has the molecular formula C19H29FN4O5S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
• PubChem CID: 135198079
• Molecular Formula: C19H29FN4O5S
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
• SMILES: C[C@@H](NS(=O)(=O)CCCCCN1NC(=O)NC1O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C19H29FN4O5S/c1-13(15-7-8-16(20)17(11-15)29-12-14-5-6-14)23-30(27,28)10-4-2-3-9-24-19(26)21-18(25)22-24/h7-8,11,13-14,19,23,26H,2-6,9-10,12H2,1H3,(H2,21,22,25)/t13-,19?/m1/s1
• InChIKey: ULAGFZTWIXDXKS-BSOCMFCZSA-N
• XLogP: 1.57
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide (CID 135198079) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide.

What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCCCN1NC(=O)NC1O)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

The InChIKey is ULAGFZTWIXDXKS-BSOCMFCZSA-N. The full InChI is InChI=1S/C19H29FN4O5S/c1-13(15-7-8-16(20)17(11-15)29-12-14-5-6-14)23-30(27,28)10-4-2-3-9-24-19(26)21-18(25)22-24/h7-8,11,13-14,19,23,26H,2-6,9-10,12H2,1H3,(H2,21,22,25)/t13-,19?/m1/s1.

What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 444.53 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 135198079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).