1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea

C14H16N4O5S2 — CID 118710602

IUPAC1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESCc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H16N4O5S2/c1-10-2-6-13(7-3-10)25(22,23)18-17-14(19)16-11-4-8-12(9-5-11)24(15,20)21/h2-9,18H,1H3,(H2,15,20,21)(H2,16,17,19)
InChIKeyLHWDKMHEPGNLOH-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.66
Rot. Bonds5

About 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea

1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (PubChem CID 118710602) has the molecular formula C14H16N4O5S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
PubChem CID118710602
Molecular FormulaC14H16N4O5S2
Molecular Weight384.44 g/mol
Exact Mass384.06
IUPAC Name1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
SMILESCc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H16N4O5S2/c1-10-2-6-13(7-3-10)25(22,23)18-17-14(19)16-11-4-8-12(9-5-11)24(15,20)21/h2-9,18H,1H3,(H2,15,20,21)(H2,16,17,19)
InChIKeyLHWDKMHEPGNLOH-UHFFFAOYSA-N
XLogP0.66
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-(p-toluenesulfonyl)urea
CID 847415
N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide
CID 6852128
({[4-(Dimethylamino)anilino]carbonyl}amino)(4-methylphenyl)dioxo-lambda~6~-sulfane
CID 2815701
4-{[(3,5-Dimethylphenyl)carbamoyl]amino}benzene-1-Sulfonamide
CID 27868075
1-(3-Fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 2725313
4-[(3-Toluidinocarbonyl)amino]benzenesulfonamide
CID 310649
1-(Benzenesulfonamido)-3-(4-sulfamoylphenyl)urea
CID 118710598
1-[(4-Fluorophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710599
1-[(4-Nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710603
N-[4-[[(4-sulfamoylphenyl)carbamoylamino]sulfamoyl]phenyl]acetamide
CID 118710606
N-(2,5-dimethylphenyl)-2-[(3,4-dimethylphenyl)sulfonyl]hydrazinecarboxamide
CID 24818642
2-[(2,4-dimethylphenyl)sulfonyl]-N-(2-fluorophenyl)hydrazinecarboxamide
CID 24818675

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea (CID 118710602) is 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
The InChIKey is LHWDKMHEPGNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S2/c1-10-2-6-13(7-3-10)25(22,23)18-17-14(19)16-11-4-8-12(9-5-11)24(15,20)21/h2-9,18H,1H3,(H2,15,20,21)(H2,16,17,19).
What are the key properties of 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea?
1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea has a molecular weight of 384.44 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 118710602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).