1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea

C18H21ClN4O3S — CID 6472376

IUPAC1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-27(25,26)23-11-9-22(10-12-23)17-8-3-2-7-16(17)21-18(24)20-15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H2,20,21,24)
InChIKeyVTAUATLDLVDUCW-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.07
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea

1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea (PubChem CID 6472376) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
PubChem CID6472376
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-27(25,26)23-11-9-22(10-12-23)17-8-3-2-7-16(17)21-18(24)20-15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H2,20,21,24)
InChIKeyVTAUATLDLVDUCW-UHFFFAOYSA-N
XLogP3.07
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea (CID 6472376) is 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea is CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
The InChIKey is VTAUATLDLVDUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-27(25,26)23-11-9-22(10-12-23)17-8-3-2-7-16(17)21-18(24)20-15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H2,20,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea has a molecular weight of 408.91 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 6472376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).