N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide

C28H30N2O6S — CID 90794885

About N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 90794885) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 90794885
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(C(O)CN[C@H](CO)Cc2ccc(Oc3cccc4ccccc34)cc2)ccc1O
• InChI: InChI=1S/C28H30N2O6S/c1-37(34,35)30-25-16-21(11-14-26(25)32)27(33)17-29-22(18-31)15-19-9-12-23(13-10-19)36-28-8-4-6-20-5-2-3-7-24(20)28/h2-14,16,22,27,29-33H,15,17-18H2,1H3/t22-,27?/m0/s1
• InChIKey: SKCYXOQJHMAMDB-YMQLSTQVSA-N
• XLogP: 3.94
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide (CID 90794885) is N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CN[C@H](CO)Cc2ccc(Oc3cccc4ccccc34)cc2)ccc1O.

What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

The InChIKey is SKCYXOQJHMAMDB-YMQLSTQVSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-37(34,35)30-25-16-21(11-14-26(25)32)27(33)17-29-22(18-31)15-19-9-12-23(13-10-19)36-28-8-4-6-20-5-2-3-7-24(20)28/h2-14,16,22,27,29-33H,15,17-18H2,1H3/t22-,27?/m0/s1.

What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?

N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 522.62 g/mol, XLogP of 3.94, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90794885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).