1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea

C18H21ClF3N5O5S — CID 155225373

IUPAC1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea
SMILESCn1cc(N(C2CCOCC2)S(=O)(=O)NC(=O)Nc2cc(Cl)cc(OCC(F)(F)F)c2)cn1
InChIInChI=1S/C18H21ClF3N5O5S/c1-26-10-15(9-23-26)27(14-2-4-31-5-3-14)33(29,30)25-17(28)24-13-6-12(19)7-16(8-13)32-11-18(20,21)22/h6-10,14H,2-5,11H2,1H3,(H2,24,25,28)
InChIKeyOMZHVHPDSMPJTJ-UHFFFAOYSA-N
MW511.91 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea

1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea (PubChem CID 155225373) has the molecular formula C18H21ClF3N5O5S and a molecular weight of 511.91 g/mol. Its IUPAC name is 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea
PubChem CID155225373
Molecular FormulaC18H21ClF3N5O5S
Molecular Weight511.91 g/mol
Exact Mass511.09
IUPAC Name1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea
SMILESCn1cc(N(C2CCOCC2)S(=O)(=O)NC(=O)Nc2cc(Cl)cc(OCC(F)(F)F)c2)cn1
InChIInChI=1S/C18H21ClF3N5O5S/c1-26-10-15(9-23-26)27(14-2-4-31-5-3-14)33(29,30)25-17(28)24-13-6-12(19)7-16(8-13)32-11-18(20,21)22/h6-10,14H,2-5,11H2,1H3,(H2,24,25,28)
InChIKeyOMZHVHPDSMPJTJ-UHFFFAOYSA-N
XLogP3.07
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea?
The IUPAC name of 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea (CID 155225373) is 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea.
What is the SMILES notation for 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea?
The canonical SMILES for 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea is Cn1cc(N(C2CCOCC2)S(=O)(=O)NC(=O)Nc2cc(Cl)cc(OCC(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea?
The InChIKey is OMZHVHPDSMPJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O5S/c1-26-10-15(9-23-26)27(14-2-4-31-5-3-14)33(29,30)25-17(28)24-13-6-12(19)7-16(8-13)32-11-18(20,21)22/h6-10,14H,2-5,11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea?
1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea has a molecular weight of 511.91 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155225373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).