2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide

C21H24Cl2N4O4S — CID 108759133

IUPAC2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H24Cl2N4O4S/c1-26-8-10-27(11-9-26)32(30,31)17-5-2-15(3-6-17)13-24-20(28)14-25-21(29)18-7-4-16(22)12-19(18)23/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyUDRTWCWKVOBQGK-UHFFFAOYSA-N
MW499.42 g/mol
LogP1.98
Rot. Bonds7

About 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide (PubChem CID 108759133) has the molecular formula C21H24Cl2N4O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide
PubChem CID108759133
Molecular FormulaC21H24Cl2N4O4S
Molecular Weight499.42 g/mol
Exact Mass498.09
IUPAC Name2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H24Cl2N4O4S/c1-26-8-10-27(11-9-26)32(30,31)17-5-2-15(3-6-17)13-24-20(28)14-25-21(29)18-7-4-16(22)12-19(18)23/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyUDRTWCWKVOBQGK-UHFFFAOYSA-N
XLogP1.98
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 27168075
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157
2,4-dichloro-N-[[4-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 14715683
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
2,4-dichloro-N-[2-oxo-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]benzamide
CID 46464704
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
2,4-dichloro-N-[2-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 60571030
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
CID 108736110
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874576

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide (CID 108759133) is 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is UDRTWCWKVOBQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4S/c1-26-8-10-27(11-9-26)32(30,31)17-5-2-15(3-6-17)13-24-20(28)14-25-21(29)18-7-4-16(22)12-19(18)23/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 499.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 108759133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).