(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide

C18H17N7O8S2 — CID 98296761

IUPAC(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESNC(=O)N/N=C1/C(=O)N(c2ccc(S(N)(=O)=O)cc2)C(=O)[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17N7O8S2/c19-18(29)24-23-14-13(15(26)22-9-1-5-11(6-2-9)34(20,30)31)16(27)25(17(14)28)10-3-7-12(8-4-10)35(21,32)33/h1-8,13H,(H,22,26)(H3,19,24,29)(H2,20,30,31)(H2,21,32,33)/b23-14+/t13-/m1/s1
InChIKeyADUZQXRQTUCRDA-DZOGZAPRSA-N
MW523.51 g/mol
LogP-1.87
Rot. Bonds6

About (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide

(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (PubChem CID 98296761) has the molecular formula C18H17N7O8S2 and a molecular weight of 523.51 g/mol. Its IUPAC name is (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
PubChem CID98296761
Molecular FormulaC18H17N7O8S2
Molecular Weight523.51 g/mol
Exact Mass523.06
IUPAC Name(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESNC(=O)N/N=C1/C(=O)N(c2ccc(S(N)(=O)=O)cc2)C(=O)[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17N7O8S2/c19-18(29)24-23-14-13(15(26)22-9-1-5-11(6-2-9)34(20,30)31)16(27)25(17(14)28)10-3-7-12(8-4-10)35(21,32)33/h1-8,13H,(H,22,26)(H3,19,24,29)(H2,20,30,31)(H2,21,32,33)/b23-14+/t13-/m1/s1
InChIKeyADUZQXRQTUCRDA-DZOGZAPRSA-N
XLogP-1.87
TPSA254.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide
CID 5386883
(3R,4E)-N,1-bis(3,4-dichlorophenyl)-4-hydroxyimino-2,5-dioxopyrrolidine-3-carboxamide
CID 98389681
1-carbamoyl-3-(4-sulfamoylphenyl)urea
CID 86191002
N-(4-sulfamoylphenyl)cyclopent-3-ene-1-carboxamide
CID 64766677
5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 78982828
2-tert-butyl-1-(4-sulfamoylphenyl)guanidine
CID 55068310
N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide
CID 4848470
4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzenesulfonamide
CID 134114210
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
cis-(1S,2R)-2-[(4-sulfamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2303628
ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
CID 40942774
(1S,6S)-6-(piperidine-1-carbonyl)-N-(4-sulfamoylphenyl)cyclohex-3-ene-1-carboxamide
CID 1125529

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (CID 98296761) is (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is NC(=O)N/N=C1/C(=O)N(c2ccc(S(N)(=O)=O)cc2)C(=O)[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ADUZQXRQTUCRDA-DZOGZAPRSA-N. The full InChI is InChI=1S/C18H17N7O8S2/c19-18(29)24-23-14-13(15(26)22-9-1-5-11(6-2-9)34(20,30)31)16(27)25(17(14)28)10-3-7-12(8-4-10)35(21,32)33/h1-8,13H,(H,22,26)(H3,19,24,29)(H2,20,30,31)(H2,21,32,33)/b23-14+/t13-/m1/s1.
What are the key properties of (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 523.51 g/mol, XLogP of -1.87, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 98296761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).