1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea

C13H12Cl2N4O5S2 — CID 90644479

IUPAC1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H12Cl2N4O5S2/c14-9-5-10(15)12(26(17,23)24)6-11(9)19-13(20)18-7-1-3-8(4-2-7)25(16,21)22/h1-6H,(H2,16,21,22)(H2,17,23,24)(H2,18,19,20)
InChIKeyJYFQGBDESBWRFP-UHFFFAOYSA-N
MW439.30 g/mol
LogP1.93
Rot. Bonds4

About 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea

1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 90644479) has the molecular formula C13H12Cl2N4O5S2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea
PubChem CID90644479
Molecular FormulaC13H12Cl2N4O5S2
Molecular Weight439.30 g/mol
Exact Mass437.96
IUPAC Name1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H12Cl2N4O5S2/c14-9-5-10(15)12(26(17,23)24)6-11(9)19-13(20)18-7-1-3-8(4-2-7)25(16,21)22/h1-6H,(H2,16,21,22)(H2,17,23,24)(H2,18,19,20)
InChIKeyJYFQGBDESBWRFP-UHFFFAOYSA-N
XLogP1.93
TPSA161.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

AI-204/31750036
CID 730672
1-(2-Chloro-5-methylsulfonylphenyl)-3-phenylurea
CID 2404411
1-(4-Chlorophenyl)-3-(3-sulfamoylphenyl)urea
CID 4157467
4-{[(4-Chloro-2-fluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 17250082
1-(2,5-Dichlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836512
1-(2,3,4,5,6-Pentachlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836515
1-(2,4-Dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4832009
1-(2,4-Dichlorophenyl)-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 5069805
4-Chloro-6-(3-phenyl-ureido)-benzene-1,3-disulfonic acid diamide
CID 10692638
1-Benzyl-3-(2,4-dichloro-5-sulfamoylphenyl)urea
CID 90644480
1-(2,4-Dichloro-5-sulfamoylphenyl)-3-phenylurea
CID 90644503
1-(4-Chlorophenyl)-3-(2,4-dichloro-5-sulfamoylphenyl)urea
CID 90644504

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea (CID 90644479) is 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is JYFQGBDESBWRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O5S2/c14-9-5-10(15)12(26(17,23)24)6-11(9)19-13(20)18-7-1-3-8(4-2-7)25(16,21)22/h1-6H,(H2,16,21,22)(H2,17,23,24)(H2,18,19,20).
What are the key properties of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea?
1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 439.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 90644479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).