3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid

C29H30N2O8S2 — CID 134141909

IUPAC3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H30N2O8S2/c1-3-38-21-10-14-23(15-11-21)40(34,35)30-27-19-20(9-18-28(32)33)29(26-8-6-5-7-25(26)27)31-41(36,37)24-16-12-22(13-17-24)39-4-2/h5-8,10-17,19,30-31H,3-4,9,18H2,1-2H3,(H,32,33)
InChIKeyCXRPKFYTQYYOLZ-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.26
Rot. Bonds13

About 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid

3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid (PubChem CID 134141909) has the molecular formula C29H30N2O8S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
PubChem CID134141909
Molecular FormulaC29H30N2O8S2
Molecular Weight598.70 g/mol
Exact Mass598.14
IUPAC Name3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H30N2O8S2/c1-3-38-21-10-14-23(15-11-21)40(34,35)30-27-19-20(9-18-28(32)33)29(26-8-6-5-7-25(26)27)31-41(36,37)24-16-12-22(13-17-24)39-4-2/h5-8,10-17,19,30-31H,3-4,9,18H2,1-2H3,(H,32,33)
InChIKeyCXRPKFYTQYYOLZ-UHFFFAOYSA-N
XLogP5.26
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid (CID 134141909) is 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid is CCOc1ccc(S(=O)(=O)Nc2cc(CCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
The InChIKey is CXRPKFYTQYYOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8S2/c1-3-38-21-10-14-23(15-11-21)40(34,35)30-27-19-20(9-18-28(32)33)29(26-8-6-5-7-25(26)27)31-41(36,37)24-16-12-22(13-17-24)39-4-2/h5-8,10-17,19,30-31H,3-4,9,18H2,1-2H3,(H,32,33).
What are the key properties of 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid has a molecular weight of 598.70 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 134141909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).