N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide

C17H26N2O3S — CID 94822687

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
SMILESCCN(Cc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C(C)C
InChIInChI=1S/C17H26N2O3S/c1-4-19(13(2)3)11-14-5-7-15(8-6-14)17(20)18-16-9-10-23(21,22)12-16/h5-8,13,16H,4,9-12H2,1-3H3,(H,18,20)/t16-/m0/s1
InChIKeyLZBLFIYARNGRBT-INIZCTEOSA-N
MW338.47 g/mol
LogP1.83
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide (PubChem CID 94822687) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
PubChem CID94822687
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
SMILESCCN(Cc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C(C)C
InChIInChI=1S/C17H26N2O3S/c1-4-19(13(2)3)11-14-5-7-15(8-6-14)17(20)18-16-9-10-23(21,22)12-16/h5-8,13,16H,4,9-12H2,1-3H3,(H,18,20)/t16-/m0/s1
InChIKeyLZBLFIYARNGRBT-INIZCTEOSA-N
XLogP1.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 63573634
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-(2-aminoethyl)-4-[[ethyl(propan-2-yl)amino]methyl]benzamide;dihydrochloride
CID 119383699
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18137645
4-[[ethyl(propan-2-yl)amino]methyl]-N-(2-methylpiperidin-3-yl)benzamide;dihydrochloride
CID 120576871
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide (CID 94822687) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide is CCN(Cc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C(C)C.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
The InChIKey is LZBLFIYARNGRBT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-19(13(2)3)11-14-5-7-15(8-6-14)17(20)18-16-9-10-23(21,22)12-16/h5-8,13,16H,4,9-12H2,1-3H3,(H,18,20)/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide has a molecular weight of 338.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 94822687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).