[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

C20H23ClN4O4S — CID 4782733

IUPAC[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESNC(=O)NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O4S/c21-16-6-8-17(9-7-16)30(28,29)25-12-10-24(11-13-25)19(26)18(23-20(22)27)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H3,22,23,27)
InChIKeyGMSMPQIOCMLLTB-UHFFFAOYSA-N
MW450.95 g/mol
LogP1.45
Rot. Bonds6

About [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 4782733) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID4782733
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESNC(=O)NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O4S/c21-16-6-8-17(9-7-16)30(28,29)25-12-10-24(11-13-25)19(26)18(23-20(22)27)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H3,22,23,27)
InChIKeyGMSMPQIOCMLLTB-UHFFFAOYSA-N
XLogP1.45
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (CID 4782733) is [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is NC(=O)NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is GMSMPQIOCMLLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c21-16-6-8-17(9-7-16)30(28,29)25-12-10-24(11-13-25)19(26)18(23-20(22)27)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H3,22,23,27).
What are the key properties of [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 450.95 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 4782733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).