(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine

C20H32N2O5S2 — CID 21006157

IUPAC(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)(C)N2CCCCC2)cc1
InChIInChI=1S/C20H32N2O5S2/c1-20(2,22-11-5-4-6-12-22)15-21-18-13-28(23,24)14-19(18)29(25,26)17-9-7-16(27-3)8-10-17/h7-10,18-19,21H,4-6,11-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyRHIGRCCZIDNEMJ-OALUTQOASA-N
MW444.62 g/mol
LogP1.49
Rot. Bonds7

About (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006157) has the molecular formula C20H32N2O5S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID21006157
Molecular FormulaC20H32N2O5S2
Molecular Weight444.62 g/mol
Exact Mass444.18
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)(C)N2CCCCC2)cc1
InChIInChI=1S/C20H32N2O5S2/c1-20(2,22-11-5-4-6-12-22)15-21-18-13-28(23,24)14-19(18)29(25,26)17-9-7-16(27-3)8-10-17/h7-10,18-19,21H,4-6,11-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyRHIGRCCZIDNEMJ-OALUTQOASA-N
XLogP1.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006573
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21005992
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(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-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006590
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006139
(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006056
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 39774655

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (CID 21006157) is (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)(C)N2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is RHIGRCCZIDNEMJ-OALUTQOASA-N. The full InChI is InChI=1S/C20H32N2O5S2/c1-20(2,22-11-5-4-6-12-22)15-21-18-13-28(23,24)14-19(18)29(25,26)17-9-7-16(27-3)8-10-17/h7-10,18-19,21H,4-6,11-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 444.62 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).