(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide

C16H23NO3S — CID 11415634

IUPAC(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide
SMILESCc1ccc([S@](=O)/N=C/CCCCC2(C)OCCO2)cc1
InChIInChI=1S/C16H23NO3S/c1-14-6-8-15(9-7-14)21(18)17-11-5-3-4-10-16(2)19-12-13-20-16/h6-9,11H,3-5,10,12-13H2,1-2H3/b17-11+/t21-/m0/s1
InChIKeyNELOQSVLCXPYLE-RKPWUKJMSA-N
MW309.43 g/mol
LogP3.41
Rot. Bonds7

About (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide

(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide (PubChem CID 11415634) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide.

Molecular Properties

Compound Name(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide
PubChem CID11415634
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide
SMILESCc1ccc([S@](=O)/N=C/CCCCC2(C)OCCO2)cc1
InChIInChI=1S/C16H23NO3S/c1-14-6-8-15(9-7-14)21(18)17-11-5-3-4-10-16(2)19-12-13-20-16/h6-9,11H,3-5,10,12-13H2,1-2H3/b17-11+/t21-/m0/s1
InChIKeyNELOQSVLCXPYLE-RKPWUKJMSA-N
XLogP3.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide?
The IUPAC name of (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide (CID 11415634) is (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide.
What is the SMILES notation for (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide?
The canonical SMILES for (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide is Cc1ccc([S@](=O)/N=C/CCCCC2(C)OCCO2)cc1.
What is the InChIKey of (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide?
The InChIKey is NELOQSVLCXPYLE-RKPWUKJMSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-14-6-8-15(9-7-14)21(18)17-11-5-3-4-10-16(2)19-12-13-20-16/h6-9,11H,3-5,10,12-13H2,1-2H3/b17-11+/t21-/m0/s1.
What are the key properties of (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide?
(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide has a molecular weight of 309.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide is sourced from PubChem (CID 11415634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).