1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea

C14H13FN4O6S2 — CID 11304583

IUPAC1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H13FN4O6S2/c15-9-5-7-10(8-6-9)27(24,25)19-14(21)18-17-13(20)11-3-1-2-4-12(11)26(16,22)23/h1-8H,(H,17,20)(H2,16,22,23)(H2,18,19,21)
InChIKeyNNOQYOQAMVAXME-UHFFFAOYSA-N
MW416.41 g/mol
LogP-0.19
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea

1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea (PubChem CID 11304583) has the molecular formula C14H13FN4O6S2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea
PubChem CID11304583
Molecular FormulaC14H13FN4O6S2
Molecular Weight416.41 g/mol
Exact Mass416.03
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H13FN4O6S2/c15-9-5-7-10(8-6-9)27(24,25)19-14(21)18-17-13(20)11-3-1-2-4-12(11)26(16,22)23/h1-8H,(H,17,20)(H2,16,22,23)(H2,18,19,21)
InChIKeyNNOQYOQAMVAXME-UHFFFAOYSA-N
XLogP-0.19
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(Hydrazinecarbonyl)benzenesulfonamide
CID 318174
2-(Hydrazinecarbonyl)benzenesulfonamide
CID 2490720
N-{[(benzenesulfonyl)carbamoyl]amino}-2-sulfamoylbenzamide
CID 11188711
N'-(2-fluorobenzenesulfonyl)benzohydrazide
CID 16385222
2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
CID 124132190
(1,1'-Biphenyl)-3-carboxylic acid, 4-fluoro-5-methyl-, 2-(phenylsulfonyl)hydrazide
CID 133053564
N'-(4-Fluorobiphenyl-3-carbonyl)benzenesulfonohydrazide
CID 134581360
N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide
CID 135298708
N'-(1,1-dioxido-1,2-benzothiazol-3-yl)benzohydrazide
CID 765489
3-Fluorobenzoic acid 2-(phenylsulfonyl)hydrazide
CID 809461
3,4-dihydro-2H-1lambda6,2,3-benzothiadiazine-1,1,4-trione
CID 456809
4-(N-(4-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11258440

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea (CID 11304583) is 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea is NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
The InChIKey is NNOQYOQAMVAXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O6S2/c15-9-5-7-10(8-6-9)27(24,25)19-14(21)18-17-13(20)11-3-1-2-4-12(11)26(16,22)23/h1-8H,(H,17,20)(H2,16,22,23)(H2,18,19,21).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea has a molecular weight of 416.41 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea is sourced from PubChem (CID 11304583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).