ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate

C29H34N2O7S2 — CID 11952638

IUPACethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SCC(=O)NCCCc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1)c1ccccc1
InChIInChI=1S/C29H34N2O7S2/c1-4-38-29(33)28(22-10-6-5-7-11-22)39-20-27(32)30-18-8-9-21-12-15-24(16-13-21)40(34,35)31-23-14-17-25(36-2)26(19-23)37-3/h5-7,10-17,19,28,31H,4,8-9,18,20H2,1-3H3,(H,30,32)
InChIKeyOJBJRCICKAAYQN-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.59
Rot. Bonds15

About ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate

ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate (PubChem CID 11952638) has the molecular formula C29H34N2O7S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate
PubChem CID11952638
Molecular FormulaC29H34N2O7S2
Molecular Weight586.73 g/mol
Exact Mass586.18
IUPAC Nameethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SCC(=O)NCCCc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1)c1ccccc1
InChIInChI=1S/C29H34N2O7S2/c1-4-38-29(33)28(22-10-6-5-7-11-22)39-20-27(32)30-18-8-9-21-12-15-24(16-13-21)40(34,35)31-23-14-17-25(36-2)26(19-23)37-3/h5-7,10-17,19,28,31H,4,8-9,18,20H2,1-3H3,(H,30,32)
InChIKeyOJBJRCICKAAYQN-UHFFFAOYSA-N
XLogP4.59
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 40730942
4-(benzenesulfonamido)-2-chloro-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 46772538
4-butan-2-yl-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 22202165
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5017568
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889
N-(4-butylphenyl)-3-iodo-4-methoxybenzenesulfonamide
CID 2975745
2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30386499
4-(benzenesulfonamido)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 38009998
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2512656
2-(3,4-dimethoxyphenyl)-N-[2-[4-(propan-2-ylsulfamoyl)phenyl]ethyl]acetamide
CID 30125477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate (CID 11952638) is ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate is CCOC(=O)C(SCC(=O)NCCCc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate?
The InChIKey is OJBJRCICKAAYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S2/c1-4-38-29(33)28(22-10-6-5-7-11-22)39-20-27(32)30-18-8-9-21-12-15-24(16-13-21)40(34,35)31-23-14-17-25(36-2)26(19-23)37-3/h5-7,10-17,19,28,31H,4,8-9,18,20H2,1-3H3,(H,30,32).
What are the key properties of ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate?
ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate has a molecular weight of 586.73 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate is sourced from PubChem (CID 11952638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).