3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide

C28H40N2O5S — CID 70463864

IUPAC3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
SMILESCCCCS(=O)(=O)c1cc(C(=O)NCCC)cc(C(O)CNCCCc2ccc(C(=O)CC)cc2)c1
InChIInChI=1S/C28H40N2O5S/c1-4-7-16-36(34,35)25-18-23(17-24(19-25)28(33)30-14-5-2)27(32)20-29-15-8-9-21-10-12-22(13-11-21)26(31)6-3/h10-13,17-19,27,29,32H,4-9,14-16,20H2,1-3H3,(H,30,33)
InChIKeyKZEVAPMARUNOIR-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.25
Rot. Bonds16

About 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide

3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide (PubChem CID 70463864) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
PubChem CID70463864
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
SMILESCCCCS(=O)(=O)c1cc(C(=O)NCCC)cc(C(O)CNCCCc2ccc(C(=O)CC)cc2)c1
InChIInChI=1S/C28H40N2O5S/c1-4-7-16-36(34,35)25-18-23(17-24(19-25)28(33)30-14-5-2)27(32)20-29-15-8-9-21-10-12-22(13-11-21)26(31)6-3/h10-13,17-19,27,29,32H,4-9,14-16,20H2,1-3H3,(H,30,33)
InChIKeyKZEVAPMARUNOIR-UHFFFAOYSA-N
XLogP4.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 42626404
2-cyclohexylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639490
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
CID 42639488
7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10593620
(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
CID 127041559
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-3-(isopropylsulfanyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 11352782
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754
2-((difluoromethyl)sulfonyl)-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)benzamide
CID 76147782
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 72813142
N-[(R)-2-hydroxy-2-[p-(methylthio)phenyl]ethyl]p-(1-pyrrolidinylsulfonyl)benzamide
CID 97416896
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-N-(methylsulfonyl)-3-(propylsulfanyl)biphenyl-4-carboxamide Hydrochloride
CID 42639489
3-(Cyclohexylsulfanyl)-4''-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}-ethyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 42639491

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
The IUPAC name of 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide (CID 70463864) is 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide.
What is the SMILES notation for 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
The canonical SMILES for 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide is CCCCS(=O)(=O)c1cc(C(=O)NCCC)cc(C(O)CNCCCc2ccc(C(=O)CC)cc2)c1.
What is the InChIKey of 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
The InChIKey is KZEVAPMARUNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-4-7-16-36(34,35)25-18-23(17-24(19-25)28(33)30-14-5-2)27(32)20-29-15-8-9-21-10-12-22(13-11-21)26(31)6-3/h10-13,17-19,27,29,32H,4-9,14-16,20H2,1-3H3,(H,30,33).
What are the key properties of 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide has a molecular weight of 516.70 g/mol, XLogP of 4.25, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide is sourced from PubChem (CID 70463864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).