(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine

C18H22N2O3S — CID 7124812

IUPAC(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine
SMILESCOc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O3S/c1-23-16-9-7-15(8-10-16)20-18-13-24(21,22)12-17(18)19-11-14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyIVBBPUCRCSFDLZ-ZWKOTPCHSA-N
MW346.45 g/mol
LogP2.06
Rot. Bonds6

About (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine

(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine (PubChem CID 7124812) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine
PubChem CID7124812
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine
SMILESCOc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O3S/c1-23-16-9-7-15(8-10-16)20-18-13-24(21,22)12-17(18)19-11-14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyIVBBPUCRCSFDLZ-ZWKOTPCHSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
CID 7138771
N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
CID 133269437
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655
(3S)-3-(benzylamino)-1-(4-methoxyphenyl)azetidin-2-one
CID 99978732
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 162782497
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine (CID 7124812) is (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine is COc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1.
What is the InChIKey of (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine?
The InChIKey is IVBBPUCRCSFDLZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-16-9-7-15(8-10-16)20-18-13-24(21,22)12-17(18)19-11-14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine?
(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine has a molecular weight of 346.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 7124812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).