N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

C21H26ClN3O3S — CID 43921580

IUPACN-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-3-29(27,28)25-12-10-24(11-13-25)15-17-4-6-18(7-5-17)21(26)23-20-9-8-19(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyAKCADQSNFJMYPN-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.37
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43921580) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43921580
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-3-29(27,28)25-12-10-24(11-13-25)15-17-4-6-18(7-5-17)21(26)23-20-9-8-19(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyAKCADQSNFJMYPN-UHFFFAOYSA-N
XLogP3.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
CID 43923863
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43923865
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121
N-(2,4-dichlorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92646467
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
N-(2,4-dichlorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 27825531

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43921580) is N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)CC1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is AKCADQSNFJMYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-3-29(27,28)25-12-10-24(11-13-25)15-17-4-6-18(7-5-17)21(26)23-20-9-8-19(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 435.98 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43921580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).