3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide

C15H26FN9O3S2 — CID 137437760

About 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide

3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 137437760) has the molecular formula C15H26FN9O3S2 and a molecular weight of 463.57 g/mol. Its IUPAC name is 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 137437760
• Molecular Formula: C15H26FN9O3S2
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NC[C@@H](O)CNSc1ccc(N2CC[C@H](N)[C@H](F)C2)c(C2=NNNN2)c1S(N)(=O)=O
• InChI: InChI=1S/C15H26FN9O3S2/c16-9-7-25(4-3-10(9)18)11-1-2-12(29-20-6-8(26)5-17)14(30(19,27)28)13(11)15-21-23-24-22-15/h1-2,8-10,20,23-24,26H,3-7,17-18H2,(H,21,22)(H2,19,27,28)/t8-,9-,10+/m1/s1
• InChIKey: XXCFZADCZVQUSK-BBBLOLIVSA-N
• XLogP: -2.60
• TPSA: 196.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide (CID 137437760) is 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide is NC[C@@H](O)CNSc1ccc(N2CC[C@H](N)[C@H](F)C2)c(C2=NNNN2)c1S(N)(=O)=O.

What is the InChIKey of 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is XXCFZADCZVQUSK-BBBLOLIVSA-N. The full InChI is InChI=1S/C15H26FN9O3S2/c16-9-7-25(4-3-10(9)18)11-1-2-12(29-20-6-8(26)5-17)14(30(19,27)28)13(11)15-21-23-24-22-15/h1-2,8-10,20,23-24,26H,3-7,17-18H2,(H,21,22)(H2,19,27,28)/t8-,9-,10+/m1/s1.

What are the key properties of 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide?

3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 463.57 g/mol, XLogP of -2.60, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-6-[[(2R)-3-amino-2-hydroxypropyl]amino]sulfanyl-2-(2,3-dihydro-1H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 137437760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).