(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

C20H22N4O7S2 — CID 90369152

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N4O7S2/c21-33(29,30)17-7-3-13(4-8-17)10-22-19(25)18-9-16(32)11-23(18)20(26)31-12-14-1-5-15(6-2-14)24(27)28/h1-8,16,18,32H,9-12H2,(H,22,25)(H2,21,29,30)/t16-,18-/m0/s1
InChIKeyVCJTYCONVSYYMF-WMZOPIPTSA-N
MW494.55 g/mol
LogP1.57
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 90369152) has the molecular formula C20H22N4O7S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID90369152
Molecular FormulaC20H22N4O7S2
Molecular Weight494.55 g/mol
Exact Mass494.09
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N4O7S2/c21-33(29,30)17-7-3-13(4-8-17)10-22-19(25)18-9-16(32)11-23(18)20(26)31-12-14-1-5-15(6-2-14)24(27)28/h1-8,16,18,32H,9-12H2,(H,22,25)(H2,21,29,30)/t16-,18-/m0/s1
InChIKeyVCJTYCONVSYYMF-WMZOPIPTSA-N
XLogP1.57
TPSA161.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 90369152) is (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is VCJTYCONVSYYMF-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H22N4O7S2/c21-33(29,30)17-7-3-13(4-8-17)10-22-19(25)18-9-16(32)11-23(18)20(26)31-12-14-1-5-15(6-2-14)24(27)28/h1-8,16,18,32H,9-12H2,(H,22,25)(H2,21,29,30)/t16-,18-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).