(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide

C14H19NO3S — CID 177459495

IUPAC(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide
SMILESCc1ccc(S(=O)/N=C/CCC2(C)OCCO2)cc1
InChIInChI=1S/C14H19NO3S/c1-12-4-6-13(7-5-12)19(16)15-9-3-8-14(2)17-10-11-18-14/h4-7,9H,3,8,10-11H2,1-2H3/b15-9+
InChIKeyVBIZBWVEQUMBCH-OQLLNIDSSA-N
MW281.38 g/mol
LogP2.63
Rot. Bonds5

About (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide

(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide (PubChem CID 177459495) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide
PubChem CID177459495
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide
SMILESCc1ccc(S(=O)/N=C/CCC2(C)OCCO2)cc1
InChIInChI=1S/C14H19NO3S/c1-12-4-6-13(7-5-12)19(16)15-9-3-8-14(2)17-10-11-18-14/h4-7,9H,3,8,10-11H2,1-2H3/b15-9+
InChIKeyVBIZBWVEQUMBCH-OQLLNIDSSA-N
XLogP2.63
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide?
The IUPAC name of (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide (CID 177459495) is (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide.
What is the SMILES notation for (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide?
The canonical SMILES for (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide is Cc1ccc(S(=O)/N=C/CCC2(C)OCCO2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide?
The InChIKey is VBIZBWVEQUMBCH-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-12-4-6-13(7-5-12)19(16)15-9-3-8-14(2)17-10-11-18-14/h4-7,9H,3,8,10-11H2,1-2H3/b15-9+.
What are the key properties of (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide?
(NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide has a molecular weight of 281.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]benzenesulfinamide is sourced from PubChem (CID 177459495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).