1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea

C23H33N5O3S — CID 4827293

IUPAC1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C23H33N5O3S/c1-5-28(6-2)32(30,31)20-11-12-22(27-15-13-26(4)14-16-27)21(17-20)25-23(29)24-19-9-7-18(3)8-10-19/h7-12,17H,5-6,13-16H2,1-4H3,(H2,24,25,29)
InChIKeyPNBOSZDDTHKWTR-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.42
Rot. Bonds7

About 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea

1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 4827293) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID4827293
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C23H33N5O3S/c1-5-28(6-2)32(30,31)20-11-12-22(27-15-13-26(4)14-16-27)21(17-20)25-23(29)24-19-9-7-18(3)8-10-19/h7-12,17H,5-6,13-16H2,1-4H3,(H2,24,25,29)
InChIKeyPNBOSZDDTHKWTR-UHFFFAOYSA-N
XLogP3.42
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea (CID 4827293) is 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea is CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is PNBOSZDDTHKWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-5-28(6-2)32(30,31)20-11-12-22(27-15-13-26(4)14-16-27)21(17-20)25-23(29)24-19-9-7-18(3)8-10-19/h7-12,17H,5-6,13-16H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea?
1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 459.62 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 4827293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).