(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

C18H23NO6S3 — CID 20897700

IUPAC(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCOc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H23NO6S3/c1-24-15-6-5-13(10-16(15)25-2)7-8-19-14-11-27(20,21)12-17(14)28(22,23)18-4-3-9-26-18/h3-6,9-10,14,17,19H,7-8,11-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyUSQQLGYTTWGMMZ-YOEHRIQHSA-N
MW445.58 g/mol
LogP1.54
Rot. Bonds8

About (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 20897700) has the molecular formula C18H23NO6S3 and a molecular weight of 445.58 g/mol. Its IUPAC name is (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID20897700
Molecular FormulaC18H23NO6S3
Molecular Weight445.58 g/mol
Exact Mass445.07
IUPAC Name(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCOc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H23NO6S3/c1-24-15-6-5-13(10-16(15)25-2)7-8-19-14-11-27(20,21)12-17(14)28(22,23)18-4-3-9-26-18/h3-6,9-10,14,17,19H,7-8,11-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyUSQQLGYTTWGMMZ-YOEHRIQHSA-N
XLogP1.54
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]ethyl]benzenesulfonamide
CID 20897699
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775547
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 20897700) is (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)cc1OC.
What is the InChIKey of (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is USQQLGYTTWGMMZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H23NO6S3/c1-24-15-6-5-13(10-16(15)25-2)7-8-19-14-11-27(20,21)12-17(14)28(22,23)18-4-3-9-26-18/h3-6,9-10,14,17,19H,7-8,11-12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 445.58 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 20897700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).