(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide

C28H30N2O7S — CID 159660638

About (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide

(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide (PubChem CID 159660638) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide.

Molecular Properties

• Compound Name: (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
• PubChem CID: 159660638
• Molecular Formula: C28H30N2O7S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.18
• IUPAC Name: (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
• SMILES: O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H30N2O7S/c31-23(14-15-38(36,37)24-12-10-22(11-13-24)30(34)35)17-21(16-19-6-2-1-3-7-19)28(33)29-27-25-9-5-4-8-20(25)18-26(27)32/h1-13,21,23,26-27,31-32H,14-18H2,(H,29,33)/t21-,23-,26-,27+/m1/s1
• InChIKey: MSTGTTPKUCFXOZ-RXDRQECZSA-N
• XLogP: 3.14
• TPSA: 146.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide?

The IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide (CID 159660638) is (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide.

What is the SMILES notation for (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide?

The canonical SMILES for (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide?

The InChIKey is MSTGTTPKUCFXOZ-RXDRQECZSA-N. The full InChI is InChI=1S/C28H30N2O7S/c31-23(14-15-38(36,37)24-12-10-22(11-13-24)30(34)35)17-21(16-19-6-2-1-3-7-19)28(33)29-27-25-9-5-4-8-20(25)18-26(27)32/h1-13,21,23,26-27,31-32H,14-18H2,(H,29,33)/t21-,23-,26-,27+/m1/s1.

What are the key properties of (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide?

(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide has a molecular weight of 538.62 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide is sourced from PubChem (CID 159660638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).