(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H19NO4S2 — CID 95341936

IUPAC(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCS(=O)(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S2/c1-14(12-7-9-19(15,16)11-12)8-10-20(17,18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1
InChIKeyITWPFQRDDBIDHF-LBPRGKRZSA-N
MW317.43 g/mol
LogP0.58
Rot. Bonds5

About (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 95341936) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID95341936
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCS(=O)(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S2/c1-14(12-7-9-19(15,16)11-12)8-10-20(17,18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1
InChIKeyITWPFQRDDBIDHF-LBPRGKRZSA-N
XLogP0.58
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(Phenylsulfonyl)ethyl]thiomorpholine
CID 2818766
3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
1-(4-Methylsulfanylphenyl)sulfonylpyrrolidine
CID 967574
4-fluoro-N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzenesulfonamide
CID 2984485
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
N-[2-(benzenesulfonyl)ethyl]propan-1-amine
CID 57300593
4-(benzenesulfonyl)-N,N-dimethylbutan-1-amine
CID 73351203
Pyrrolidine, 1-(2-(phenylsulfinyl)ethyl)-, hydrochloride
CID 3042245
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine
CID 73357242
1-[2-(Phenylsulfonyl)ethyl]piperidine
CID 786875

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 95341936) is (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCS(=O)(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is ITWPFQRDDBIDHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-14(12-7-9-19(15,16)11-12)8-10-20(17,18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 317.43 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 95341936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).