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

C15H16N4O6S2 — CID 11407281

IUPAC1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H16N4O6S2/c1-10-6-8-11(9-7-10)27(24,25)19-15(21)18-17-14(20)12-4-2-3-5-13(12)26(16,22)23/h2-9H,1H3,(H,17,20)(H2,16,22,23)(H2,18,19,21)
InChIKeyHQTKUXAQQZUVLE-UHFFFAOYSA-N
MW412.45 g/mol
LogP-0.02
Rot. Bonds4

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

1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea (PubChem CID 11407281) has the molecular formula C15H16N4O6S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea
PubChem CID11407281
Molecular FormulaC15H16N4O6S2
Molecular Weight412.45 g/mol
Exact Mass412.05
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H16N4O6S2/c1-10-6-8-11(9-7-10)27(24,25)19-15(21)18-17-14(20)12-4-2-3-5-13(12)26(16,22)23/h2-9H,1H3,(H,17,20)(H2,16,22,23)(H2,18,19,21)
InChIKeyHQTKUXAQQZUVLE-UHFFFAOYSA-N
XLogP-0.02
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.02
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
Benzamide, N-((4-methylphenyl)sulfonyl)-
CID 81439
2-(Hydrazinecarbonyl)benzenesulfonamide
CID 2490720
N-{[(benzenesulfonyl)carbamoyl]amino}-2-sulfamoylbenzamide
CID 11188711
N'-(2-fluorobenzenesulfonyl)benzohydrazide
CID 16385222
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
4-(N-(4-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11258440
2-(N-(4-fluorophenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11304583
Sulfonyl urea 4d
CID 11339017
2-(N-(2-methylphenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11350445

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea (CID 11407281) is 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea is Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
The InChIKey is HQTKUXAQQZUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S2/c1-10-6-8-11(9-7-10)27(24,25)19-15(21)18-17-14(20)12-4-2-3-5-13(12)26(16,22)23/h2-9H,1H3,(H,17,20)(H2,16,22,23)(H2,18,19,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea?
1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea has a molecular weight of 412.45 g/mol, XLogP of -0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[(2-sulfamoylbenzoyl)amino]urea is sourced from PubChem (CID 11407281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).