N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide

C22H36ClN11O3S — CID 69423656

About N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide (PubChem CID 69423656) has the molecular formula C22H36ClN11O3S and a molecular weight of 570.12 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide
• PubChem CID: 69423656
• Molecular Formula: C22H36ClN11O3S
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NS(=O)(=O)CCCCl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C22H36ClN11O3S/c23-4-1-5-38(36,37)32-18-3-2-17(8-19(18)35)28-20-29-21(33-9-13(24)6-14(25)10-33)31-22(30-20)34-11-15(26)7-16(27)12-34/h2-3,8,13-16,32,35H,1,4-7,9-12,24-27H2,(H,28,29,30,31)/t13-,14+,15-,16+
• InChIKey: MSDRQYLRIMDBJD-GEEKYZPCSA-N
• XLogP: -0.58
• TPSA: 227.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide?

The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide (CID 69423656) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide.

What is the SMILES notation for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide?

The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NS(=O)(=O)CCCCl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

What is the InChIKey of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide?

The InChIKey is MSDRQYLRIMDBJD-GEEKYZPCSA-N. The full InChI is InChI=1S/C22H36ClN11O3S/c23-4-1-5-38(36,37)32-18-3-2-17(8-19(18)35)28-20-29-21(33-9-13(24)6-14(25)10-33)31-22(30-20)34-11-15(26)7-16(27)12-34/h2-3,8,13-16,32,35H,1,4-7,9-12,24-27H2,(H,28,29,30,31)/t13-,14+,15-,16+.

What are the key properties of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide?

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide has a molecular weight of 570.12 g/mol, XLogP of -0.58, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 69423656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).