N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide

C27H29NO6S2 — CID 154953384

IUPACN-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
SMILESCCNC(=O)c1ccc(C(=O)C(CS(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO6S2/c1-4-28-27(30)22-11-9-21(10-12-22)26(29)23(17-35(31,32)24-13-5-19(2)6-14-24)18-36(33,34)25-15-7-20(3)8-16-25/h5-16,23H,4,17-18H2,1-3H3,(H,28,30)
InChIKeyWRYDOZMKIJQUPV-UHFFFAOYSA-N
MW527.66 g/mol
LogP3.80
Rot. Bonds10

About N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide

N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide (PubChem CID 154953384) has the molecular formula C27H29NO6S2 and a molecular weight of 527.66 g/mol. Its IUPAC name is N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
PubChem CID154953384
Molecular FormulaC27H29NO6S2
Molecular Weight527.66 g/mol
Exact Mass527.14
IUPAC NameN-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
SMILESCCNC(=O)c1ccc(C(=O)C(CS(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO6S2/c1-4-28-27(30)22-11-9-21(10-12-22)26(29)23(17-35(31,32)24-13-5-19(2)6-14-24)18-36(33,34)25-15-7-20(3)8-16-25/h5-16,23H,4,17-18H2,1-3H3,(H,28,30)
InChIKeyWRYDOZMKIJQUPV-UHFFFAOYSA-N
XLogP3.80
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125
(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid
CID 169083145
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132036
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132077
N-ethyl-4-sulfamoylbenzamide
CID 10242881
N-[(2R)-2-(ethylamino)propyl]-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 120654941
N-hydroxy-4-[(2R)-1-(4-methylphenyl)sulfonylpentan-2-yl]benzamide
CID 58417597
N-ethyl-4-sulfamoylbenzamide;N-methylmethanamine
CID 68596264
4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride
CID 162122341
4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide
CID 146228329
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-methylbenzamide
CID 119048599

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide?
The IUPAC name of N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide (CID 154953384) is N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide.
What is the SMILES notation for N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide?
The canonical SMILES for N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide is CCNC(=O)c1ccc(C(=O)C(CS(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide?
The InChIKey is WRYDOZMKIJQUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S2/c1-4-28-27(30)22-11-9-21(10-12-22)26(29)23(17-35(31,32)24-13-5-19(2)6-14-24)18-36(33,34)25-15-7-20(3)8-16-25/h5-16,23H,4,17-18H2,1-3H3,(H,28,30).
What are the key properties of N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide?
N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide has a molecular weight of 527.66 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide is sourced from PubChem (CID 154953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).