N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide

C21H26N2O7S2 — CID 55390681

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C21H26N2O7S2/c1-3-29-18-8-10-20(11-9-18)32(27,28)23(2)17-4-6-19(7-5-17)30-14-21(24)22-16-12-13-31(25,26)15-16/h4-11,16H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyTXZLJOHAFALWMN-UHFFFAOYSA-N
MW482.58 g/mol
LogP1.59
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide (PubChem CID 55390681) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
PubChem CID55390681
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C21H26N2O7S2/c1-3-29-18-8-10-20(11-9-18)32(27,28)23(2)17-4-6-19(7-5-17)30-14-21(24)22-16-12-13-31(25,26)15-16/h4-11,16H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyTXZLJOHAFALWMN-UHFFFAOYSA-N
XLogP1.59
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 113155273
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 55335445
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide (CID 55390681) is N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
The InChIKey is TXZLJOHAFALWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S2/c1-3-29-18-8-10-20(11-9-18)32(27,28)23(2)17-4-6-19(7-5-17)30-14-21(24)22-16-12-13-31(25,26)15-16/h4-11,16H,3,12-15H2,1-2H3,(H,22,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide has a molecular weight of 482.58 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide is sourced from PubChem (CID 55390681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).