N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide

C16H22N2O5S2 — CID 129488517

IUPACN-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide
SMILESC=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C16H22N2O5S2/c1-3-9-18(15-8-10-24(20,21)12-15)25(22,23)16-6-4-14(5-7-16)11-17-13(2)19/h3-7,15H,1,8-12H2,2H3,(H,17,19)/t15-/m1/s1
InChIKeyTYUPTSLJJWOTAT-OAHLLOKOSA-N
MW386.50 g/mol
LogP0.69
Rot. Bonds7

About N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide

N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide (PubChem CID 129488517) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide
PubChem CID129488517
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC NameN-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide
SMILESC=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C16H22N2O5S2/c1-3-9-18(15-8-10-24(20,21)12-15)25(22,23)16-6-4-14(5-7-16)11-17-13(2)19/h3-7,15H,1,8-12H2,2H3,(H,17,19)/t15-/m1/s1
InChIKeyTYUPTSLJJWOTAT-OAHLLOKOSA-N
XLogP0.69
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 129368139
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
N-cyclopentyl-N-prop-2-enyl-4-propylbenzenesulfonamide
CID 3782584
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
N-[5-[[(3R)-1,1-dioxothiolan-3-yl]-propylsulfamoyl]-2-methoxyphenyl]acetamide
CID 8797616
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide (CID 129488517) is N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide is C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide?
The InChIKey is TYUPTSLJJWOTAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-3-9-18(15-8-10-24(20,21)12-15)25(22,23)16-6-4-14(5-7-16)11-17-13(2)19/h3-7,15H,1,8-12H2,2H3,(H,17,19)/t15-/m1/s1.
What are the key properties of N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide?
N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 129488517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).