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

C30H32N2O8S2 — CID 134155904

IUPAC4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CCCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)
InChIKeyKVAYHZPJAGMVIR-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.65
Rot. Bonds14

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

4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid (PubChem CID 134155904) has the molecular formula C30H32N2O8S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid
PubChem CID134155904
Molecular FormulaC30H32N2O8S2
Molecular Weight612.73 g/mol
Exact Mass612.16
IUPAC Name4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CCCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)
InChIKeyKVAYHZPJAGMVIR-UHFFFAOYSA-N
XLogP5.65
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.65
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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Related Compounds

CID 73167580
CID 73167580
CID 145982036
CID 145982036
CID 119057445
CID 119057445
CID 76310975
CID 76310975
CID 134135178
CID 134135178
CID 134141909
CID 134141909
CID 139561380
CID 139561380
CID 1358452
CID 1358452
CID 134152173
CID 134152173
CID 155007285
CID 155007285
CID 155007319
CID 155007319
CID 54688133
CID 54688133

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid (CID 134155904) is 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid is CCOc1ccc(S(=O)(=O)Nc2cc(CCCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid?
The InChIKey is KVAYHZPJAGMVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34).
What are the key properties of 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid?
4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid has a molecular weight of 612.73 g/mol, XLogP of 5.65, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid is sourced from PubChem (CID 134155904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).