(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine

C23H32N2O5S2 — CID 21006358

IUPAC(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccco2)N2CCCCC2)cc1
InChIInChI=1S/C23H32N2O5S2/c1-2-18-8-10-19(11-9-18)32(28,29)23-17-31(26,27)16-20(23)24-15-21(22-7-6-14-30-22)25-12-4-3-5-13-25/h6-11,14,20-21,23-24H,2-5,12-13,15-17H2,1H3/t20-,21?,23-/m0/s1
InChIKeyGSACVBMFVZWEBZ-PDATXNNJSA-N
MW480.65 g/mol
LogP2.60
Rot. Bonds8

About (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine (PubChem CID 21006358) has the molecular formula C23H32N2O5S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine
PubChem CID21006358
Molecular FormulaC23H32N2O5S2
Molecular Weight480.65 g/mol
Exact Mass480.18
IUPAC Name(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccco2)N2CCCCC2)cc1
InChIInChI=1S/C23H32N2O5S2/c1-2-18-8-10-19(11-9-18)32(28,29)23-17-31(26,27)16-20(23)24-15-21(22-7-6-14-30-22)25-12-4-3-5-13-25/h6-11,14,20-21,23-24H,2-5,12-13,15-17H2,1H3/t20-,21?,23-/m0/s1
InChIKeyGSACVBMFVZWEBZ-PDATXNNJSA-N
XLogP2.60
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006037
(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006056
(3S,4R)-1,1-dioxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 21006387
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21005992
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylcyclohexan-1-amine
CID 43181240
N-[[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]sulfamoyl]propan-1-amine
CID 110621685
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 51836384
1-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidin-4-amine
CID 43181238
2-(azepan-1-yl)-N-ethyl-2-(furan-2-yl)ethanamine
CID 22692497

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine (CID 21006358) is (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine is CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccco2)N2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is GSACVBMFVZWEBZ-PDATXNNJSA-N. The full InChI is InChI=1S/C23H32N2O5S2/c1-2-18-8-10-19(11-9-18)32(28,29)23-17-31(26,27)16-20(23)24-15-21(22-7-6-14-30-22)25-12-4-3-5-13-25/h6-11,14,20-21,23-24H,2-5,12-13,15-17H2,1H3/t20-,21?,23-/m0/s1.
What are the key properties of (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 480.65 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).