1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea

C19H21ClFN3O3S — CID 3723578

IUPAC1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea
SMILESCc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-13-12-14(20)2-7-18(13)23-19(25)22-16-8-10-24(11-9-16)28(26,27)17-5-3-15(21)4-6-17/h2-7,12,16H,8-11H2,1H3,(H2,22,23,25)
InChIKeyJDQKULNQUANCLK-UHFFFAOYSA-N
MW425.91 g/mol
LogP3.76
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea

1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea (PubChem CID 3723578) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea
PubChem CID3723578
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea
SMILESCc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-13-12-14(20)2-7-18(13)23-19(25)22-16-8-10-24(11-9-16)28(26,27)17-5-3-15(21)4-6-17/h2-7,12,16H,8-11H2,1H3,(H2,22,23,25)
InChIKeyJDQKULNQUANCLK-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea (CID 3723578) is 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea is Cc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea?
The InChIKey is JDQKULNQUANCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c1-13-12-14(20)2-7-18(13)23-19(25)22-16-8-10-24(11-9-16)28(26,27)17-5-3-15(21)4-6-17/h2-7,12,16H,8-11H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea?
1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea has a molecular weight of 425.91 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea is sourced from PubChem (CID 3723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).