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

C28H28N2O8S3 — CID 134141598

IUPAC2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O8S3/c1-3-37-19-9-13-21(14-10-19)40(33,34)29-25-17-26(39-18-27(31)32)28(24-8-6-5-7-23(24)25)30-41(35,36)22-15-11-20(12-16-22)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
InChIKeyLVLMXXAIHMKDCA-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.42
Rot. Bonds13

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

2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 134141598) has the molecular formula C28H28N2O8S3 and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID134141598
Molecular FormulaC28H28N2O8S3
Molecular Weight616.74 g/mol
Exact Mass616.10
IUPAC Name2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O8S3/c1-3-37-19-9-13-21(14-10-19)40(33,34)29-25-17-26(39-18-27(31)32)28(24-8-6-5-7-23(24)25)30-41(35,36)22-15-11-20(12-16-22)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
InChIKeyLVLMXXAIHMKDCA-UHFFFAOYSA-N
XLogP5.42
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
CID 119057445
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
5-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 16761798
2-[4-[(3-cyclohexyl-4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493612
4-ethoxy-N-(2-ethylsulfanylphenyl)benzenesulfonamide
CID 30396497
methyl 5-[(4-ethoxyphenyl)sulfonylamino]-2-(methoxymethyl)benzo[g][1]benzofuran-3-carboxylate
CID 1326813
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 126184661
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 134141598) is 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is LVLMXXAIHMKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8S3/c1-3-37-19-9-13-21(14-10-19)40(33,34)29-25-17-26(39-18-27(31)32)28(24-8-6-5-7-23(24)25)30-41(35,36)22-15-11-20(12-16-22)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 616.74 g/mol, XLogP of 5.42, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 134141598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).