N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide

C20H25NO2S3 — CID 58420638

IUPACN-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide
SMILES[2H]C(NS(=O)C(C)(C)C)(c1ccc2ccccc2c1)C1(C(C)=O)SCCS1
InChIInChI=1S/C20H25NO2S3/c1-14(22)20(24-11-12-25-20)18(21-26(23)19(2,3)4)17-10-9-15-7-5-6-8-16(15)13-17/h5-10,13,18,21H,11-12H2,1-4H3/i18D
InChIKeyLCSITQSSNXUNBC-VAAKKRCDSA-N
MW408.63 g/mol
LogP4.70
Rot. Bonds5

About N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide

N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 58420638) has the molecular formula C20H25NO2S3 and a molecular weight of 408.63 g/mol. Its IUPAC name is N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID58420638
Molecular FormulaC20H25NO2S3
Molecular Weight408.63 g/mol
Exact Mass408.11
IUPAC NameN-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide
SMILES[2H]C(NS(=O)C(C)(C)C)(c1ccc2ccccc2c1)C1(C(C)=O)SCCS1
InChIInChI=1S/C20H25NO2S3/c1-14(22)20(24-11-12-25-20)18(21-26(23)19(2,3)4)17-10-9-15-7-5-6-8-16(15)13-17/h5-10,13,18,21H,11-12H2,1-4H3/i18D
InChIKeyLCSITQSSNXUNBC-VAAKKRCDSA-N
XLogP4.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide with MolForge

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

Launch Full Analysis

Related Compounds

(R)-2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 151330065
2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 154591461
(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 135006991
(R)-N-[(1S,2S)-2-(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 135055394
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
(R)-2-methyl-N-naphthalen-2-ylpropane-2-sulfinamide
CID 57415446
(2R)-2-hydroxy-2-naphthalen-2-ylacetamide
CID 11356121
3-amino-3-methyl-2-naphthalen-2-ylbutanoic acid;hydrochloride
CID 70202945
2-methyl-N-(1-quinolin-3-ylethyl)propane-2-sulfinamide
CID 57431929
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614
N-(2-amino-2-methylpropyl)-2-naphthalen-2-ylpropanamide;hydrochloride
CID 119630118

Frequently Asked Questions

What is the IUPAC name of N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide (CID 58420638) is N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide is [2H]C(NS(=O)C(C)(C)C)(c1ccc2ccccc2c1)C1(C(C)=O)SCCS1.
What is the InChIKey of N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LCSITQSSNXUNBC-VAAKKRCDSA-N. The full InChI is InChI=1S/C20H25NO2S3/c1-14(22)20(24-11-12-25-20)18(21-26(23)19(2,3)4)17-10-9-15-7-5-6-8-16(15)13-17/h5-10,13,18,21H,11-12H2,1-4H3/i18D.
What are the key properties of N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide?
N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 408.63 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetyl-1,3-dithiolan-2-yl)-deuterio-naphthalen-2-ylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58420638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).