2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone

C29H26N2O5S — CID 122382593

IUPAC2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)c3ccc4ccccc4c3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C29H26N2O5S/c1-20-11-15-26(16-12-20)37(35,36)30-19-25(29(31(33)34)28(30)22-8-3-2-4-9-22)18-27(32)24-14-13-21-7-5-6-10-23(21)17-24/h2-17,25,28-29H,18-19H2,1H3/t25-,28-,29+/m1/s1
InChIKeyUKSAQWFGWAPVQN-ZJGIAAPESA-N
MW514.60 g/mol
LogP5.43
Rot. Bonds7

About 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone

2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone (PubChem CID 122382593) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone
PubChem CID122382593
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)c3ccc4ccccc4c3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1
InChIInChI=1S/C29H26N2O5S/c1-20-11-15-26(16-12-20)37(35,36)30-19-25(29(31(33)34)28(30)22-8-3-2-4-9-22)18-27(32)24-14-13-21-7-5-6-10-23(21)17-24/h2-17,25,28-29H,18-19H2,1H3/t25-,28-,29+/m1/s1
InChIKeyUKSAQWFGWAPVQN-ZJGIAAPESA-N
XLogP5.43
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone?
The IUPAC name of 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone (CID 122382593) is 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone is Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)c3ccc4ccccc4c3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1.
What is the InChIKey of 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone?
The InChIKey is UKSAQWFGWAPVQN-ZJGIAAPESA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-20-11-15-26(16-12-20)37(35,36)30-19-25(29(31(33)34)28(30)22-8-3-2-4-9-22)18-27(32)24-14-13-21-7-5-6-10-23(21)17-24/h2-17,25,28-29H,18-19H2,1H3/t25-,28-,29+/m1/s1.
What are the key properties of 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone?
2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone has a molecular weight of 514.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 122382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).