(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

C30H39N7O12S2 — CID 161170594

IUPAC(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(C)C(=O)C1CC(S(N)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.CN(C)C(=O)C1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O7S.C15H19N3O5S/c1-17(2)14(20)13-7-12(27(16,24)25)8-18(13)15(21)26-9-10-3-5-11(6-4-10)19(22)23;1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13H,7-9H2,1-2H3,(H2,16,24,25);3-6,12-13,24H,7-9H2,1-2H3
InChIKeyURCWDRFTCNXGSV-UHFFFAOYSA-N
MW753.81 g/mol
LogP1.74
Rot. Bonds9

About (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 161170594) has the molecular formula C30H39N7O12S2 and a molecular weight of 753.81 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID161170594
Molecular FormulaC30H39N7O12S2
Molecular Weight753.81 g/mol
Exact Mass753.21
IUPAC Name(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(C)C(=O)C1CC(S(N)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.CN(C)C(=O)C1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O7S.C15H19N3O5S/c1-17(2)14(20)13-7-12(27(16,24)25)8-18(13)15(21)26-9-10-3-5-11(6-4-10)19(22)23;1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13H,7-9H2,1-2H3,(H2,16,24,25);3-6,12-13,24H,7-9H2,1-2H3
InChIKeyURCWDRFTCNXGSV-UHFFFAOYSA-N
XLogP1.74
TPSA246.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.81
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Related Compounds

(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163211698
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369152
(4-nitrophenyl)methyl 2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369153
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
CID 139463055
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 161170594) is (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is CN(C)C(=O)C1CC(S(N)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.CN(C)C(=O)C1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is URCWDRFTCNXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O7S.C15H19N3O5S/c1-17(2)14(20)13-7-12(27(16,24)25)8-18(13)15(21)26-9-10-3-5-11(6-4-10)19(22)23;1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13H,7-9H2,1-2H3,(H2,16,24,25);3-6,12-13,24H,7-9H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 753.81 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 161170594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).