2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C17H25N3O5S2 — CID 9438095

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O5S2/c1-19(15-7-10-26(22,23)13-15)12-17(21)18-14-5-4-6-16(11-14)27(24,25)20-8-2-3-9-20/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyWNMVIEQHWIFLRZ-OAHLLOKOSA-N
MW415.54 g/mol
LogP0.53
Rot. Bonds6

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 9438095) has the molecular formula C17H25N3O5S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID9438095
Molecular FormulaC17H25N3O5S2
Molecular Weight415.54 g/mol
Exact Mass415.12
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O5S2/c1-19(15-7-10-26(22,23)13-15)12-17(21)18-14-5-4-6-16(11-14)27(24,25)20-8-2-3-9-20/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyWNMVIEQHWIFLRZ-OAHLLOKOSA-N
XLogP0.53
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 41146979
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
CID 119911319
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8692183
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
2-(cyclooctylamino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9265434
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 41188393

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 9438095) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is WNMVIEQHWIFLRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O5S2/c1-19(15-7-10-26(22,23)13-15)12-17(21)18-14-5-4-6-16(11-14)27(24,25)20-8-2-3-9-20/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 415.54 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 9438095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).