3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide

C22H30N4O5S2 — CID 43923906

IUPAC3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2)CC1
InChIInChI=1S/C22H30N4O5S2/c1-4-33(30,31)26-13-11-25(12-14-26)17-18-7-5-8-19(15-18)22(27)23-20-9-6-10-21(16-20)24(2)32(3,28)29/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,23,27)
InChIKeyCGZLMMQEXWNQQT-UHFFFAOYSA-N
MW494.64 g/mol
LogP1.80
Rot. Bonds8

About 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide (PubChem CID 43923906) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
PubChem CID43923906
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2)CC1
InChIInChI=1S/C22H30N4O5S2/c1-4-33(30,31)26-13-11-25(12-14-26)17-18-7-5-8-19(15-18)22(27)23-20-9-6-10-21(16-20)24(2)32(3,28)29/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,23,27)
InChIKeyCGZLMMQEXWNQQT-UHFFFAOYSA-N
XLogP1.80
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
4-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 1006597
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
3-(dimethylsulfamoyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 100624777
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide (CID 43923906) is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide.
What is the SMILES notation for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The canonical SMILES for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide is CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2)CC1.
What is the InChIKey of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The InChIKey is CGZLMMQEXWNQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-4-33(30,31)26-13-11-25(12-14-26)17-18-7-5-8-19(15-18)22(27)23-20-9-6-10-21(16-20)24(2)32(3,28)29/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,23,27).
What are the key properties of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide?
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide is sourced from PubChem (CID 43923906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).