4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide

C24H31ClN4O4S — CID 4840418

IUPAC4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C24H31ClN4O4S/c1-4-28-12-14-29(15-13-28)24(31)21(16-18-8-6-5-7-9-18)26-23(30)19-10-11-20(25)22(17-19)34(32,33)27(2)3/h5-11,17,21H,4,12-16H2,1-3H3,(H,26,30)
InChIKeyIDOIFDKKYYSYDJ-UHFFFAOYSA-N
MW507.06 g/mol
LogP2.10
Rot. Bonds8

About 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide

4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 4840418) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID4840418
Molecular FormulaC24H31ClN4O4S
Molecular Weight507.06 g/mol
Exact Mass506.18
IUPAC Name4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C24H31ClN4O4S/c1-4-28-12-14-29(15-13-28)24(31)21(16-18-8-6-5-7-9-18)26-23(30)19-10-11-20(25)22(17-19)34(32,33)27(2)3/h5-11,17,21H,4,12-16H2,1-3H3,(H,26,30)
InChIKeyIDOIFDKKYYSYDJ-UHFFFAOYSA-N
XLogP2.10
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide (CID 4840418) is 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide is CCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is IDOIFDKKYYSYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c1-4-28-12-14-29(15-13-28)24(31)21(16-18-8-6-5-7-9-18)26-23(30)19-10-11-20(25)22(17-19)34(32,33)27(2)3/h5-11,17,21H,4,12-16H2,1-3H3,(H,26,30).
What are the key properties of 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?
4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 507.06 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 4840418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).