N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide

C16H24N2O6S2 — CID 39775465

IUPACN-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCNC(C)=O
InChIInChI=1S/C16H24N2O6S2/c1-11-4-5-14(24-3)15(8-11)26(22,23)16-10-25(20,21)9-13(16)18-7-6-17-12(2)19/h4-5,8,13,16,18H,6-7,9-10H2,1-3H3,(H,17,19)/t13-,16-/m0/s1
InChIKeyIRLOZKXSNAUANY-BBRMVZONSA-N
MW404.51 g/mol
LogP-0.33
Rot. Bonds7

About N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide

N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide (PubChem CID 39775465) has the molecular formula C16H24N2O6S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
PubChem CID39775465
Molecular FormulaC16H24N2O6S2
Molecular Weight404.51 g/mol
Exact Mass404.11
IUPAC NameN-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCNC(C)=O
InChIInChI=1S/C16H24N2O6S2/c1-11-4-5-14(24-3)15(8-11)26(22,23)16-10-25(20,21)9-13(16)18-7-6-17-12(2)19/h4-5,8,13,16,18H,6-7,9-10H2,1-3H3,(H,17,19)/t13-,16-/m0/s1
InChIKeyIRLOZKXSNAUANY-BBRMVZONSA-N
XLogP-0.33
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
CID 39775397
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775009
N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 39775622
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775649

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide (CID 39775465) is N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide is COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCNC(C)=O.
What is the InChIKey of N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide?
The InChIKey is IRLOZKXSNAUANY-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24N2O6S2/c1-11-4-5-14(24-3)15(8-11)26(22,23)16-10-25(20,21)9-13(16)18-7-6-17-12(2)19/h4-5,8,13,16,18H,6-7,9-10H2,1-3H3,(H,17,19)/t13-,16-/m0/s1.
What are the key properties of N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide?
N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide has a molecular weight of 404.51 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide is sourced from PubChem (CID 39775465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).