(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

C16H17Cl2N3O6S — CID 68708999

IUPAC(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C=CS(N)(=O)=O
InChIInChI=1S/C16H17Cl2N3O6S/c1-8-10(4-5-28(19,24)25)15(21(3)20-8)27-14-7-13(11(17)6-12(14)18)26-9(2)16(22)23/h4-7,9H,1-3H3,(H,22,23)(H2,19,24,25)/t9-/m0/s1
InChIKeyVXOVBTWQFBABHQ-VIFPVBQESA-N
MW450.30 g/mol
LogP2.94
Rot. Bonds7

About (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68708999) has the molecular formula C16H17Cl2N3O6S and a molecular weight of 450.30 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68708999
Molecular FormulaC16H17Cl2N3O6S
Molecular Weight450.30 g/mol
Exact Mass449.02
IUPAC Name(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C=CS(N)(=O)=O
InChIInChI=1S/C16H17Cl2N3O6S/c1-8-10(4-5-28(19,24)25)15(21(3)20-8)27-14-7-13(11(17)6-12(14)18)26-9(2)16(22)23/h4-7,9H,1-3H3,(H,22,23)(H2,19,24,25)/t9-/m0/s1
InChIKeyVXOVBTWQFBABHQ-VIFPVBQESA-N
XLogP2.94
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68708999) is (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C=CS(N)(=O)=O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is VXOVBTWQFBABHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17Cl2N3O6S/c1-8-10(4-5-28(19,24)25)15(21(3)20-8)27-14-7-13(11(17)6-12(14)18)26-9(2)16(22)23/h4-7,9H,1-3H3,(H,22,23)(H2,19,24,25)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 450.30 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68708999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).