N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide

C22H26N2O5S — CID 40919641

IUPACN-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
SMILESCCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O5S/c1-2-24(18-12-13-30(27,28)16-18)21(25)15-29-20-11-7-6-10-19(20)22(26)23-14-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyZKQYBFKPRSMBDS-GOSISDBHSA-N
MW430.53 g/mol
LogP2.03
Rot. Bonds8

About N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide

N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide (PubChem CID 40919641) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
PubChem CID40919641
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
SMILESCCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O5S/c1-2-24(18-12-13-30(27,28)16-18)21(25)15-29-20-11-7-6-10-19(20)22(26)23-14-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyZKQYBFKPRSMBDS-GOSISDBHSA-N
XLogP2.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
2-[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-N-phenylbenzamide
CID 24562064
N-benzyl-2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethoxy]benzamide
CID 34092355
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide?
The IUPAC name of N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide (CID 40919641) is N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide.
What is the SMILES notation for N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide?
The canonical SMILES for N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide is CCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide?
The InChIKey is ZKQYBFKPRSMBDS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-24(18-12-13-30(27,28)16-18)21(25)15-29-20-11-7-6-10-19(20)22(26)23-14-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide?
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide has a molecular weight of 430.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 40919641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).