1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea

C18H19ClFN3O3S — CID 4595779

IUPAC1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C18H19ClFN3O3S/c19-14-9-8-13(27(25,26)23-10-4-1-5-11-23)12-17(14)22-18(24)21-16-7-3-2-6-15(16)20/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,24)
InChIKeyGMSCOPKWYKSDQN-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.30
Rot. Bonds4

About 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea

1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea (PubChem CID 4595779) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea
PubChem CID4595779
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C18H19ClFN3O3S/c19-14-9-8-13(27(25,26)23-10-4-1-5-11-23)12-17(14)22-18(24)21-16-7-3-2-6-15(16)20/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,24)
InChIKeyGMSCOPKWYKSDQN-UHFFFAOYSA-N
XLogP4.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea (CID 4595779) is 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea?
The InChIKey is GMSCOPKWYKSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c19-14-9-8-13(27(25,26)23-10-4-1-5-11-23)12-17(14)22-18(24)21-16-7-3-2-6-15(16)20/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,24).
What are the key properties of 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea?
1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea has a molecular weight of 411.89 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-3-(2-fluorophenyl)urea is sourced from PubChem (CID 4595779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).