2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide

C27H31N5O4S — CID 38100390

IUPAC2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C27H31N5O4S/c1-2-37(35,36)32-16-14-31(15-17-32)20-21-9-11-23(12-10-21)26(33)30-25-8-4-3-7-24(25)27(34)29-19-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)
InChIKeySPVLWKHVZYIBGD-UHFFFAOYSA-N
MW521.64 g/mol
LogP2.73
Rot. Bonds9

About 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide

2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 38100390) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID38100390
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C27H31N5O4S/c1-2-37(35,36)32-16-14-31(15-17-32)20-21-9-11-23(12-10-21)26(33)30-25-8-4-3-7-24(25)27(34)29-19-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)
InChIKeySPVLWKHVZYIBGD-UHFFFAOYSA-N
XLogP2.73
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986326
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43923542
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877
2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 991450
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
1-[(4-chlorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 45008188
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
2-[(3-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6457396
2-[(4-methoxybenzoyl)amino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17418127
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 38100346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 38100390) is 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is SPVLWKHVZYIBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-2-37(35,36)32-16-14-31(15-17-32)20-21-9-11-23(12-10-21)26(33)30-25-8-4-3-7-24(25)27(34)29-19-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 521.64 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 38100390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).