(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane

C23H30N2O4S — CID 46918492

IUPAC(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC/C=C/[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C23H30N2O4S/c1-4-11-21(22-18-28-23(2,3)29-22)25(17-20-14-9-6-10-15-20)30(26,27)24-16-19-12-7-5-8-13-19/h4-15,21-22,24H,16-18H2,1-3H3/b11-4+/t21-,22+/m0/s1
InChIKeyJCHDAHURNLVIMB-GUVLNOLPSA-N
MW430.57 g/mol
LogP3.62
Rot. Bonds9

About (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 46918492) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID46918492
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC/C=C/[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C23H30N2O4S/c1-4-11-21(22-18-28-23(2,3)29-22)25(17-20-14-9-6-10-15-20)30(26,27)24-16-19-12-7-5-8-13-19/h4-15,21-22,24H,16-18H2,1-3H3/b11-4+/t21-,22+/m0/s1
InChIKeyJCHDAHURNLVIMB-GUVLNOLPSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
CID 66573566
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
(2R)-N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 90138229
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane (CID 46918492) is (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane is C/C=C/[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)S(=O)(=O)NCc1ccccc1.
What is the InChIKey of (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is JCHDAHURNLVIMB-GUVLNOLPSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-11-21(22-18-28-23(2,3)29-22)25(17-20-14-9-6-10-15-20)30(26,27)24-16-19-12-7-5-8-13-19/h4-15,21-22,24H,16-18H2,1-3H3/b11-4+/t21-,22+/m0/s1.
What are the key properties of (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 430.57 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 46918492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).