(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine

C19H25NO5S3 — CID 39775214

IUPAC(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2cccs2)cc1
InChIInChI=1S/C19H25NO5S3/c1-14(2)25-15-5-7-17(8-6-15)28(23,24)19-13-27(21,22)12-18(19)20-10-9-16-4-3-11-26-16/h3-8,11,14,18-20H,9-10,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyYSIXLKGCNCJFGK-OALUTQOASA-N
MW443.61 g/mol
LogP2.31
Rot. Bonds8

About (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine

(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine (PubChem CID 39775214) has the molecular formula C19H25NO5S3 and a molecular weight of 443.61 g/mol. Its IUPAC name is (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
PubChem CID39775214
Molecular FormulaC19H25NO5S3
Molecular Weight443.61 g/mol
Exact Mass443.09
IUPAC Name(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2cccs2)cc1
InChIInChI=1S/C19H25NO5S3/c1-14(2)25-15-5-7-17(8-6-15)28(23,24)19-13-27(21,22)12-18(19)20-10-9-16-4-3-11-26-16/h3-8,11,14,18-20H,9-10,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyYSIXLKGCNCJFGK-OALUTQOASA-N
XLogP2.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006505
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 124655760
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048
4-[2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]ethyl]benzenesulfonamide
CID 20897699
(3R,4S)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124657126
(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 20898104
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate
CID 39775249
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 20897700
(3R,4S)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647869

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine (CID 39775214) is (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine is CC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2cccs2)cc1.
What is the InChIKey of (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine?
The InChIKey is YSIXLKGCNCJFGK-OALUTQOASA-N. The full InChI is InChI=1S/C19H25NO5S3/c1-14(2)25-15-5-7-17(8-6-15)28(23,24)19-13-27(21,22)12-18(19)20-10-9-16-4-3-11-26-16/h3-8,11,14,18-20H,9-10,12-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine?
(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine has a molecular weight of 443.61 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine is sourced from PubChem (CID 39775214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).