methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate

C27H26ClN3O7S — CID 23735451

IUPACmethyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H26ClN3O7S/c1-17-7-9-18(10-8-17)16-29-26(32)24-15-22(27(33)38-2)25(21-5-3-4-6-23(21)31(34)35)30(24)39(36,37)20-13-11-19(28)12-14-20/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,32)
InChIKeyQZKJXIPUZOSWEP-UHFFFAOYSA-N
MW572.04 g/mol
LogP4.17
Rot. Bonds8

About methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate

methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 23735451) has the molecular formula C27H26ClN3O7S and a molecular weight of 572.04 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID23735451
Molecular FormulaC27H26ClN3O7S
Molecular Weight572.04 g/mol
Exact Mass571.12
IUPAC Namemethyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H26ClN3O7S/c1-17-7-9-18(10-8-17)16-29-26(32)24-15-22(27(33)38-2)25(21-5-3-4-6-23(21)31(34)35)30(24)39(36,37)20-13-11-19(28)12-14-20/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,32)
InChIKeyQZKJXIPUZOSWEP-UHFFFAOYSA-N
XLogP4.17
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.04
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate (CID 23735451) is methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is QZKJXIPUZOSWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O7S/c1-17-7-9-18(10-8-17)16-29-26(32)24-15-22(27(33)38-2)25(21-5-3-4-6-23(21)31(34)35)30(24)39(36,37)20-13-11-19(28)12-14-20/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,32).
What are the key properties of methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 572.04 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23735451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).