N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide

C23H29NO3S — CID 167981858

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide
SMILESCC(C)CN(C(=O)c1ccccc1CCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO3S/c1-18(2)16-24(21-14-15-28(26,27)17-21)23(25)22-11-7-6-10-20(22)13-12-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3
InChIKeyQJXRSLRJRUSPOU-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.76
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide (PubChem CID 167981858) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide
PubChem CID167981858
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide
SMILESCC(C)CN(C(=O)c1ccccc1CCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO3S/c1-18(2)16-24(21-14-15-28(26,27)17-21)23(25)22-11-7-6-10-20(22)13-12-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3
InChIKeyQJXRSLRJRUSPOU-UHFFFAOYSA-N
XLogP3.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 39902798
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113165013
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide (CID 167981858) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide is CC(C)CN(C(=O)c1ccccc1CCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide?
The InChIKey is QJXRSLRJRUSPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-18(2)16-24(21-14-15-28(26,27)17-21)23(25)22-11-7-6-10-20(22)13-12-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide has a molecular weight of 399.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 167981858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).