methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate

C14H19NO5S — CID 63911633

IUPACmethyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-14(16)9-20-13-6-4-11(5-7-13)15-12-3-2-8-21(17,18)10-12/h4-7,12,15H,2-3,8-10H2,1H3
InChIKeyNTWCKTPQIYPEPS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate

methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate (PubChem CID 63911633) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate
PubChem CID63911633
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-14(16)9-20-13-6-4-11(5-7-13)15-12-3-2-8-21(17,18)10-12/h4-7,12,15H,2-3,8-10H2,1H3
InChIKeyNTWCKTPQIYPEPS-UHFFFAOYSA-N
XLogP1.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate
CID 43676860
methyl 2-[4-(cyclooctylamino)phenoxy]acetate
CID 43676794
methyl 2-[4-[(2,6-dimethylcyclohexyl)amino]phenoxy]acetate
CID 43676800
1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
CID 63909870
2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide
CID 63911838
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
4-[(1,1-dioxothian-3-yl)amino]benzenesulfonamide
CID 63908905
1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
CID 104528875
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate (CID 63911633) is methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate?
The InChIKey is NTWCKTPQIYPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-14(16)9-20-13-6-4-11(5-7-13)15-12-3-2-8-21(17,18)10-12/h4-7,12,15H,2-3,8-10H2,1H3.
What are the key properties of methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate?
methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate has a molecular weight of 313.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate is sourced from PubChem (CID 63911633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).