2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide

C29H34N4O4S — CID 43923542

IUPAC2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H34N4O4S/c1-2-38(36,37)33-20-18-32(19-21-33)22-24-12-14-25(15-13-24)28(34)31-27-11-7-6-10-26(27)29(35)30-17-16-23-8-4-3-5-9-23/h3-15H,2,16-22H2,1H3,(H,30,35)(H,31,34)
InChIKeyWNXCRPNAICXZLX-UHFFFAOYSA-N
MW534.68 g/mol
LogP3.38
Rot. Bonds10

About 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide

2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 43923542) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID43923542
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H34N4O4S/c1-2-38(36,37)33-20-18-32(19-21-33)22-24-12-14-25(15-13-24)28(34)31-27-11-7-6-10-26(27)29(35)30-17-16-23-8-4-3-5-9-23/h3-15H,2,16-22H2,1H3,(H,30,35)(H,31,34)
InChIKeyWNXCRPNAICXZLX-UHFFFAOYSA-N
XLogP3.38
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 38100390
N-(2-phenylethyl)-2-[[4-(piperidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 46763665
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 1316796
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182
3-benzamido-4-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 46410067
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 38099687
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925574

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide (CID 43923542) is 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is WNXCRPNAICXZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-2-38(36,37)33-20-18-32(19-21-33)22-24-12-14-25(15-13-24)28(34)31-27-11-7-6-10-26(27)29(35)30-17-16-23-8-4-3-5-9-23/h3-15H,2,16-22H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide?
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 534.68 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 43923542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).