N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

C21H26ClN3O4S — CID 43921508

IUPACN-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3cc(Cl)ccc3OC)c2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-3-30(27,28)25-11-9-24(10-12-25)15-16-5-4-6-17(13-16)21(26)23-19-14-18(22)7-8-20(19)29-2/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,26)
InChIKeyWFZAAQDWMVZOJH-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.07
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43921508) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43921508
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3cc(Cl)ccc3OC)c2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-3-30(27,28)25-11-9-24(10-12-25)15-16-5-4-6-17(13-16)21(26)23-19-14-18(22)7-8-20(19)29-2/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,26)
InChIKeyWFZAAQDWMVZOJH-UHFFFAOYSA-N
XLogP3.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923825
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 38019961
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-(2,5-dimethoxyphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 28572616
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921580
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
N-(5-chloro-2-methoxyphenyl)-3-(ethylsulfamoyl)benzamide
CID 26582371
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43921508) is N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3cc(Cl)ccc3OC)c2)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is WFZAAQDWMVZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-3-30(27,28)25-11-9-24(10-12-25)15-16-5-4-6-17(13-16)21(26)23-19-14-18(22)7-8-20(19)29-2/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 451.98 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43921508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).