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

C17H16ClN5O3S2 — CID 1011274

IUPAC1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIInChI=1S/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyCRWJSQKQKOMKTJ-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.20
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea (PubChem CID 1011274) has the molecular formula C17H16ClN5O3S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
PubChem CID1011274
Molecular FormulaC17H16ClN5O3S2
Molecular Weight437.93 g/mol
Exact Mass437.04
IUPAC Name1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIInChI=1S/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyCRWJSQKQKOMKTJ-UHFFFAOYSA-N
XLogP4.20
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 1077798
1-[4-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 1632077
4-({(Z)-[1-(4-chlorophenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}amino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 3113283
1-(4-Chlorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 871201
3-(2-chlorophenyl)-N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)acrylamide
CID 1312344
1-(4-Chloro-phenyl)-3-[5-(4-chloro-phenylsulfanylmethyl)-[1,3,4]thiadiazol-2-yl]-urea
CID 1942339
1-[4-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 70691003
1-(4-Chlorophenyl)sulfonyl-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
CID 482482
1-[4-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2978932
1-(5-Butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
CID 4267802
1-(3,4-Dichlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
CID 4597775
1-[5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155927010

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea (CID 1011274) is 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
The InChIKey is CRWJSQKQKOMKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea has a molecular weight of 437.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 1011274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).