(3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine

C28H31N3O6S — CID 156766567

About (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine

(3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine (PubChem CID 156766567) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine
• PubChem CID: 156766567
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine
• SMILES: C=CC[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@@H](NCc2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H31N3O6S/c1-3-9-26-28(37-20-22-14-16-23(36-2)17-15-22)24(29-18-21-10-5-4-6-11-21)19-30(26)38(34,35)27-13-8-7-12-25(27)31(32)33/h3-8,10-17,24,26,28-29H,1,9,18-20H2,2H3/t24-,26+,28-/m0/s1
• InChIKey: OHTRWDQNGNUAAN-YIOBJHAYSA-N
• XLogP: 4.30
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine?

The IUPAC name of (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine (CID 156766567) is (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine.

What is the SMILES notation for (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine?

The canonical SMILES for (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine is C=CC[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@@H](NCc2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine?

The InChIKey is OHTRWDQNGNUAAN-YIOBJHAYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-3-9-26-28(37-20-22-14-16-23(36-2)17-15-22)24(29-18-21-10-5-4-6-11-21)19-30(26)38(34,35)27-13-8-7-12-25(27)31(32)33/h3-8,10-17,24,26,28-29H,1,9,18-20H2,2H3/t24-,26+,28-/m0/s1.

What are the key properties of (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine?

(3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine has a molecular weight of 537.64 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine is sourced from PubChem (CID 156766567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).