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

C17H22N2O4S — CID 124887231

IUPAC4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2C)cc1
InChIInChI=1S/C17H22N2O4S/c1-10-7-14(10)17(21)18-13-5-3-12(4-6-13)16(20)19-15-9-24(22,23)8-11(15)2/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11-,14-,15+/m0/s1
InChIKeyLCIQKJFQDXXGHJ-LWWSYDQCSA-N
MW350.44 g/mol
LogP1.44
Rot. Bonds4

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

4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 124887231) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide
PubChem CID124887231
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2C)cc1
InChIInChI=1S/C17H22N2O4S/c1-10-7-14(10)17(21)18-13-5-3-12(4-6-13)16(20)19-15-9-24(22,23)8-11(15)2/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11-,14-,15+/m0/s1
InChIKeyLCIQKJFQDXXGHJ-LWWSYDQCSA-N
XLogP1.44
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 38834502
N-[2-(aminomethyl)cyclohexyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 119611483
cis-(1S,3R)-3-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120675005
N-(2-methoxyethyl)-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46430343
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
N-(3-methoxypropyl)-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46437430
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
2-[methyl-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]acetic acid
CID 119136419
2-methyl-4-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzoic acid
CID 119240303
N-[(3,5-dimethoxyphenyl)methyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46439035
N-[1-(ethylcarbamoyl)cyclohexyl]-4-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 52512489
2-methyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 45352995

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide (CID 124887231) is 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide is C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2C)cc1.
What is the InChIKey of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is LCIQKJFQDXXGHJ-LWWSYDQCSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10-7-14(10)17(21)18-13-5-3-12(4-6-13)16(20)19-15-9-24(22,23)8-11(15)2/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11-,14-,15+/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide?
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 350.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 124887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).