2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C18H28N2O5S2 — CID 124772164

IUPAC2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-14(3)15-6-8-17(9-7-15)27(24,25)20(5-2)12-18(21)19-16-10-11-26(22,23)13-16/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyIBCZXSNWJROFRI-ZBFHGGJFSA-N
MW416.57 g/mol
LogP1.51
Rot. Bonds8

About 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 124772164) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID124772164
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC Name2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-14(3)15-6-8-17(9-7-15)27(24,25)20(5-2)12-18(21)19-16-10-11-26(22,23)13-16/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyIBCZXSNWJROFRI-ZBFHGGJFSA-N
XLogP1.51
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
2-[(4-butan-2-ylphenyl)sulfonyl-ethylamino]-N-propan-2-ylacetamide
CID 42912907
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
2-[benzenesulfonyl(ethyl)amino]-N-cyclopropylacetamide
CID 2985758
2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42902865
N'-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842054
2-[benzenesulfonyl(ethyl)amino]-N-cyclooctylacetamide
CID 45372670
N-cyclopentyl-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 45373156
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 124835337
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301
(2R)-N-cyclopentyl-2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]propanamide
CID 8650158

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 124772164) is 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is IBCZXSNWJROFRI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-4-14(3)15-6-8-17(9-7-15)27(24,25)20(5-2)12-18(21)19-16-10-11-26(22,23)13-16/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)/t14-,16+/m1/s1.
What are the key properties of 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 124772164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).