2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid

C18H21NO6S — CID 160847925

IUPAC2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
SMILESCCC(C(=O)O)N(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO6S/c1-4-17(18(20)21)19(13-5-7-14(24-2)8-6-13)26(22,23)16-11-9-15(25-3)10-12-16/h5-12,17H,4H2,1-3H3,(H,20,21)
InChIKeySIWOMQOXBFVPRK-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.76
Rot. Bonds8

About 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid

2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid (PubChem CID 160847925) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
PubChem CID160847925
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
SMILESCCC(C(=O)O)N(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO6S/c1-4-17(18(20)21)19(13-5-7-14(24-2)8-6-13)26(22,23)16-11-9-15(25-3)10-12-16/h5-12,17H,4H2,1-3H3,(H,20,21)
InChIKeySIWOMQOXBFVPRK-UHFFFAOYSA-N
XLogP2.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid (CID 160847925) is 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid is CCC(C(=O)O)N(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid?
The InChIKey is SIWOMQOXBFVPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-4-17(18(20)21)19(13-5-7-14(24-2)8-6-13)26(22,23)16-11-9-15(25-3)10-12-16/h5-12,17H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid?
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 160847925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).