1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea

C17H15Cl2N5O3S2 — CID 4597775

IUPAC1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)s1
InChIInChI=1S/C17H15Cl2N5O3S2/c1-2-15-22-23-17(28-15)24-29(26,27)12-6-3-10(4-7-12)20-16(25)21-11-5-8-13(18)14(19)9-11/h3-9H,2H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeySMTOWMOZRYCYIC-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.85
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea

1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea (PubChem CID 4597775) has the molecular formula C17H15Cl2N5O3S2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
PubChem CID4597775
Molecular FormulaC17H15Cl2N5O3S2
Molecular Weight472.38 g/mol
Exact Mass471.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)s1
InChIInChI=1S/C17H15Cl2N5O3S2/c1-2-15-22-23-17(28-15)24-29(26,27)12-6-3-10(4-7-12)20-16(25)21-11-5-8-13(18)14(19)9-11/h3-9H,2H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeySMTOWMOZRYCYIC-UHFFFAOYSA-N
XLogP4.85
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea (CID 4597775) is 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
The InChIKey is SMTOWMOZRYCYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3S2/c1-2-15-22-23-17(28-15)24-29(26,27)12-6-3-10(4-7-12)20-16(25)21-11-5-8-13(18)14(19)9-11/h3-9H,2H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea has a molecular weight of 472.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 4597775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).