1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea

C19H21FN6O3S — CID 138046391

IUPAC1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea
SMILESCCn1nncc1CNC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN6O3S/c1-2-26-17(13-23-25-26)12-22-19(27)21-11-14-3-9-18(10-4-14)30(28,29)24-16-7-5-15(20)6-8-16/h3-10,13,24H,2,11-12H2,1H3,(H2,21,22,27)
InChIKeyZIUWGYHDCDIZHE-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.24
Rot. Bonds8

About 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea

1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea (PubChem CID 138046391) has the molecular formula C19H21FN6O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea
PubChem CID138046391
Molecular FormulaC19H21FN6O3S
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Name1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea
SMILESCCn1nncc1CNC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN6O3S/c1-2-26-17(13-23-25-26)12-22-19(27)21-11-14-3-9-18(10-4-14)30(28,29)24-16-7-5-15(20)6-8-16/h3-10,13,24H,2,11-12H2,1H3,(H2,21,22,27)
InChIKeyZIUWGYHDCDIZHE-UHFFFAOYSA-N
XLogP2.24
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methylcarbamoylamino]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638119
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)acetamide
CID 51163743
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetic acid
CID 672063
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55868918
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-methylpyrazol-4-yl)acetamide
CID 32604191
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 9473851
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-methoxyacetamide
CID 33102586
4-[(4-fluorophenyl)sulfonylamino]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55847190
2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28562504

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea?
The IUPAC name of 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea (CID 138046391) is 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea is CCn1nncc1CNC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea?
The InChIKey is ZIUWGYHDCDIZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3S/c1-2-26-17(13-23-25-26)12-22-19(27)21-11-14-3-9-18(10-4-14)30(28,29)24-16-7-5-15(20)6-8-16/h3-10,13,24H,2,11-12H2,1H3,(H2,21,22,27).
What are the key properties of 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea?
1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea has a molecular weight of 432.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea is sourced from PubChem (CID 138046391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).