4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C15H24FN9O5S2 — CID 137437570

About 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437570) has the molecular formula C15H24FN9O5S2 and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137437570
• Molecular Formula: C15H24FN9O5S2
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.13
• IUPAC Name: 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](N)[C@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C15H24FN9O5S2/c16-9-7-25(4-3-10(9)18)11-1-2-12(32(29,30)20-6-8(26)5-17)14(31(19,27)28)13(11)15-21-23-24-22-15/h1-2,8-10,20,26H,3-7,17-18H2,(H2,19,27,28)(H,21,22,23,24)/t8-,9-,10+/m1/s1
• InChIKey: QEZZWJDJSWSFPL-BBBLOLIVSA-N
• XLogP: -3.01
• TPSA: 236.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437570) is 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](N)[C@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.

What is the InChIKey of 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is QEZZWJDJSWSFPL-BBBLOLIVSA-N. The full InChI is InChI=1S/C15H24FN9O5S2/c16-9-7-25(4-3-10(9)18)11-1-2-12(32(29,30)20-6-8(26)5-17)14(31(19,27)28)13(11)15-21-23-24-22-15/h1-2,8-10,20,26H,3-7,17-18H2,(H2,19,27,28)(H,21,22,23,24)/t8-,9-,10+/m1/s1.

What are the key properties of 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 493.55 g/mol, XLogP of -3.01, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).