(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine

C23H30N2O5S2 — CID 21005992

IUPAC(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C23H30N2O5S2/c1-30-19-11-9-18(10-12-19)22(25-13-5-6-14-25)15-24-21-16-31(26,27)17-23(21)32(28,29)20-7-3-2-4-8-20/h2-4,7-12,21-24H,5-6,13-17H2,1H3/t21-,22?,23-/m0/s1
InChIKeyGJSRRDHNAFMTRG-LIMDNCRJSA-N
MW478.64 g/mol
LogP2.06
Rot. Bonds8

About (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine (PubChem CID 21005992) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
PubChem CID21005992
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Name(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C23H30N2O5S2/c1-30-19-11-9-18(10-12-19)22(25-13-5-6-14-25)15-24-21-16-31(26,27)17-23(21)32(28,29)20-7-3-2-4-8-20/h2-4,7-12,21-24H,5-6,13-17H2,1H3/t21-,22?,23-/m0/s1
InChIKeyGJSRRDHNAFMTRG-LIMDNCRJSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006139
(3S,4R)-1,1-dioxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 21006387
(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006056
(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006100
(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006032
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006157
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 46398585
(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21006497
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine
CID 21006146
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-[4-(dimethylamino)phenyl]-N,N-dimethylethane-1,2-diamine
CID 21005993

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine (CID 21005992) is (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine is COc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)N2CCCC2)cc1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is GJSRRDHNAFMTRG-LIMDNCRJSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-30-19-11-9-18(10-12-19)22(25-13-5-6-14-25)15-24-21-16-31(26,27)17-23(21)32(28,29)20-7-3-2-4-8-20/h2-4,7-12,21-24H,5-6,13-17H2,1H3/t21-,22?,23-/m0/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 478.64 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21005992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).