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

C28H40N2O5S — CID 70463863

IUPAC3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(C(O)CNCCCc2ccc(C(=O)CC)cc2)cc(S(=O)(=O)C(C)CC)c1
InChIInChI=1S/C28H40N2O5S/c1-5-14-30-28(33)24-16-23(17-25(18-24)36(34,35)20(4)6-2)27(32)19-29-15-8-9-21-10-12-22(13-11-21)26(31)7-3/h10-13,16-18,20,27,29,32H,5-9,14-15,19H2,1-4H3,(H,30,33)
InChIKeyIPAAROUTBYVJHD-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.25
Rot. Bonds15

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

3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide (PubChem CID 70463863) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
PubChem CID70463863
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(C(O)CNCCCc2ccc(C(=O)CC)cc2)cc(S(=O)(=O)C(C)CC)c1
InChIInChI=1S/C28H40N2O5S/c1-5-14-30-28(33)24-16-23(17-25(18-24)36(34,35)20(4)6-2)27(32)19-29-15-8-9-21-10-12-22(13-11-21)26(31)7-3/h10-13,16-18,20,27,29,32H,5-9,14-15,19H2,1-4H3,(H,30,33)
InChIKeyIPAAROUTBYVJHD-UHFFFAOYSA-N
XLogP4.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
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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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
The IUPAC name of 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide (CID 70463863) is 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide.
What is the SMILES notation for 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
The canonical SMILES for 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide is CCCNC(=O)c1cc(C(O)CNCCCc2ccc(C(=O)CC)cc2)cc(S(=O)(=O)C(C)CC)c1.
What is the InChIKey of 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
The InChIKey is IPAAROUTBYVJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-5-14-30-28(33)24-16-23(17-25(18-24)36(34,35)20(4)6-2)27(32)19-29-15-8-9-21-10-12-22(13-11-21)26(31)7-3/h10-13,16-18,20,27,29,32H,5-9,14-15,19H2,1-4H3,(H,30,33).
What are the key properties of 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide?
3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide has a molecular weight of 516.70 g/mol, XLogP of 4.25, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide is sourced from PubChem (CID 70463863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).