3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide

C21H34N2O3S — CID 109028787

IUPAC3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCCN(CCC(=O)Nc1c(C(C)C)cccc1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N2O3S/c1-6-23(17-11-13-27(25,26)14-17)12-10-20(24)22-21-18(15(2)3)8-7-9-19(21)16(4)5/h7-9,15-17H,6,10-14H2,1-5H3,(H,22,24)
InChIKeySPCKAKQHVURVEK-UHFFFAOYSA-N
MW394.58 g/mol
LogP3.77
Rot. Bonds8

About 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide

3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 109028787) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID109028787
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCCN(CCC(=O)Nc1c(C(C)C)cccc1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N2O3S/c1-6-23(17-11-13-27(25,26)14-17)12-10-20(24)22-21-18(15(2)3)8-7-9-19(21)16(4)5/h7-9,15-17H,6,10-14H2,1-5H3,(H,22,24)
InChIKeySPCKAKQHVURVEK-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
CID 109028783
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028775
methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028774
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113121662
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
3-[cyclopropyl(methylsulfonyl)amino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 113136412
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026791

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 109028787) is 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide is CCN(CCC(=O)Nc1c(C(C)C)cccc1C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is SPCKAKQHVURVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-6-23(17-11-13-27(25,26)14-17)12-10-20(24)22-21-18(15(2)3)8-7-9-19(21)16(4)5/h7-9,15-17H,6,10-14H2,1-5H3,(H,22,24).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 394.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 109028787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).