N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

C20H24N2O5S2 — CID 20898139

IUPACN-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-14-3-5-16(6-4-14)11-21-19-12-28(24,25)13-20(19)29(26,27)18-9-7-17(8-10-18)22-15(2)23/h3-10,19-21H,11-13H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyPQLQNMHHFGEQRB-PMACEKPBSA-N
MW436.56 g/mol
LogP1.68
Rot. Bonds6

About N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 20898139) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
PubChem CID20898139
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC NameN-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-14-3-5-16(6-4-14)11-21-19-12-28(24,25)13-20(19)29(26,27)18-9-7-17(8-10-18)22-15(2)23/h3-10,19-21H,11-13H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyPQLQNMHHFGEQRB-PMACEKPBSA-N
XLogP1.68
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide
CID 20898146
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
N-[4-[(3S,4R)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 124655786
methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 21006025
N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 21006327
(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
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(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)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (CID 20898139) is N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is PQLQNMHHFGEQRB-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-14-3-5-16(6-4-14)11-21-19-12-28(24,25)13-20(19)29(26,27)18-9-7-17(8-10-18)22-15(2)23/h3-10,19-21H,11-13H2,1-2H3,(H,22,23)/t19-,20-/m0/s1.
What are the key properties of N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 20898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).