N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C15H22N2O3S — CID 29112590

IUPACN-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCc1cc(C)cc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-11-6-12(2)8-13(7-11)16-15(18)9-17(3)14-4-5-21(19,20)10-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,16,18)/t14-/m0/s1
InChIKeyHLSMTPGIOLPXFA-AWEZNQCLSA-N
MW310.42 g/mol
LogP1.36
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 29112590) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID29112590
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCc1cc(C)cc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-11-6-12(2)8-13(7-11)16-15(18)9-17(3)14-4-5-21(19,20)10-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,16,18)/t14-/m0/s1
InChIKeyHLSMTPGIOLPXFA-AWEZNQCLSA-N
XLogP1.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 113165037
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide
CID 124848485
N-(4-cyclopentylsulfanylphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070419
N-(4-cyclopentylsulfanylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070420

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 29112590) is N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is Cc1cc(C)cc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is HLSMTPGIOLPXFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-6-12(2)8-13(7-11)16-15(18)9-17(3)14-4-5-21(19,20)10-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,16,18)/t14-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 310.42 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 29112590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).