N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C26H36N2O5S2 — CID 30227803

IUPACN-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCOC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H36N2O5S2/c1-3-32-23-12-10-21(11-13-23)28(35(30,31)25-16-14-24(34-2)15-17-25)20-26(29)27-18-7-19-33-22-8-5-4-6-9-22/h10-17,22H,3-9,18-20H2,1-2H3,(H,27,29)
InChIKeyTUDZHMPLWWDMPZ-UHFFFAOYSA-N
MW520.72 g/mol
LogP4.86
Rot. Bonds13

About N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 30227803) has the molecular formula C26H36N2O5S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID30227803
Molecular FormulaC26H36N2O5S2
Molecular Weight520.72 g/mol
Exact Mass520.21
IUPAC NameN-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCOC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H36N2O5S2/c1-3-32-23-12-10-21(11-13-23)28(35(30,31)25-16-14-24(34-2)15-17-25)20-26(29)27-18-7-19-33-22-8-5-4-6-9-22/h10-17,22H,3-9,18-20H2,1-2H3,(H,27,29)
InChIKeyTUDZHMPLWWDMPZ-UHFFFAOYSA-N
XLogP4.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclopentyloxypropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227480
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 18529922
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-hydroxycyclohexyl)acetamide
CID 4656031
2-[N-(benzenesulfonyl)anilino]-N-(3-cyclopentyloxypropyl)acetamide
CID 30174135
N-(3-cyclopentyloxypropyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249072
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3584895
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(furan-2-yl)propyl]acetamide
CID 53279122
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525131
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896749
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30249448
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125051311

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 30227803) is N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCCCOC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is TUDZHMPLWWDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S2/c1-3-32-23-12-10-21(11-13-23)28(35(30,31)25-16-14-24(34-2)15-17-25)20-26(29)27-18-7-19-33-22-8-5-4-6-9-22/h10-17,22H,3-9,18-20H2,1-2H3,(H,27,29).
What are the key properties of N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 520.72 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30227803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).