3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid

C17H17NO6S — CID 54030327

IUPAC3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid
SMILESCC(=CC(=O)O)Oc1ccc(Oc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H17NO6S/c1-12(10-17(19)20)23-14-8-9-16(15(11-14)18-25(2,21)22)24-13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H,19,20)
InChIKeyLFCVRYYYHGUXJH-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.22
Rot. Bonds7

About 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid

3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid (PubChem CID 54030327) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid.

Molecular Properties

Compound Name3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid
PubChem CID54030327
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid
SMILESCC(=CC(=O)O)Oc1ccc(Oc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H17NO6S/c1-12(10-17(19)20)23-14-8-9-16(15(11-14)18-25(2,21)22)24-13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H,19,20)
InChIKeyLFCVRYYYHGUXJH-UHFFFAOYSA-N
XLogP3.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
N-(4-acetyl-2-phenoxy-5-phenylmethoxyphenyl)methanesulfonamide
CID 10549566
N-(6-phenoxy-1,3-dihydro-2-benzofuran-5-yl)methanesulfonamide
CID 13069209
[4-hydroxy-3-(methanesulfonamido)phenyl] acetate
CID 68581927
2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
3-chloro-4-(methanesulfonamido)-N-(2-phenoxyphenyl)benzamide
CID 99949135
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
N-(4-oxo-6-phenoxychromen-7-yl)methanesulfonamide
CID 10616480
5-acetamido-2-(methanesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 56516046
2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 11329271

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid?
The IUPAC name of 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid (CID 54030327) is 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid.
What is the SMILES notation for 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid?
The canonical SMILES for 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid is CC(=CC(=O)O)Oc1ccc(Oc2ccccc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid?
The InChIKey is LFCVRYYYHGUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-12(10-17(19)20)23-14-8-9-16(15(11-14)18-25(2,21)22)24-13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H,19,20).
What are the key properties of 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid?
3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid has a molecular weight of 363.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid is sourced from PubChem (CID 54030327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).