(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide

C29H32N2O4S — CID 139183631

IUPAC(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\[C@@H]2COC(C)(C)O2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H32N2O4S/c1-23-14-17-27(18-15-23)36(32,33)30-28(19-16-26-22-34-29(2,3)35-26)31(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26H,20-22H2,1-3H3/b19-16+,30-28+/t26-/m1/s1
InChIKeyVYEYVJUOIZRLGB-ITTKHJGXSA-N
MW504.65 g/mol
LogP5.49
Rot. Bonds8

About (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide

(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide (PubChem CID 139183631) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide.

Molecular Properties

Compound Name(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide
PubChem CID139183631
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\[C@@H]2COC(C)(C)O2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H32N2O4S/c1-23-14-17-27(18-15-23)36(32,33)30-28(19-16-26-22-34-29(2,3)35-26)31(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26H,20-22H2,1-3H3/b19-16+,30-28+/t26-/m1/s1
InChIKeyVYEYVJUOIZRLGB-ITTKHJGXSA-N
XLogP5.49
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide?
The IUPAC name of (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide (CID 139183631) is (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide.
What is the SMILES notation for (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide?
The canonical SMILES for (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide is Cc1ccc(S(=O)(=O)/N=C(\C=C\[C@@H]2COC(C)(C)O2)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide?
The InChIKey is VYEYVJUOIZRLGB-ITTKHJGXSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-23-14-17-27(18-15-23)36(32,33)30-28(19-16-26-22-34-29(2,3)35-26)31(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26H,20-22H2,1-3H3/b19-16+,30-28+/t26-/m1/s1.
What are the key properties of (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide?
(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide has a molecular weight of 504.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide is sourced from PubChem (CID 139183631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).