(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C18H21NO4S2 — CID 124644055

IUPAC(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-7-9-16(10-8-14)25(22,23)18-13-24(20,21)12-17(18)19-11-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyWWSFMVQRLMAHGF-QZTJIDSGSA-N
MW379.50 g/mol
LogP1.72
Rot. Bonds5

About (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 124644055) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID124644055
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-7-9-16(10-8-14)25(22,23)18-13-24(20,21)12-17(18)19-11-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyWWSFMVQRLMAHGF-QZTJIDSGSA-N
XLogP1.72
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 20898139
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 124655115
(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
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028
methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 21006025
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774805
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897886

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 124644055) is (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is WWSFMVQRLMAHGF-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-14-7-9-16(10-8-14)25(22,23)18-13-24(20,21)12-17(18)19-11-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 379.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124644055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).