2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide

C23H31N3O5S — CID 55565121

IUPAC2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCCOc1ccc(NCC(=O)NCCOc2cccc(C)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H31N3O5S/c1-3-30-21-10-9-19(16-22(21)32(28,29)26-12-4-5-13-26)25-17-23(27)24-11-14-31-20-8-6-7-18(2)15-20/h6-10,15-16,25H,3-5,11-14,17H2,1-2H3,(H,24,27)
InChIKeySECNXBWMRSUVAH-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.79
Rot. Bonds11

About 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide

2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 55565121) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID55565121
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCCOc1ccc(NCC(=O)NCCOc2cccc(C)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H31N3O5S/c1-3-30-21-10-9-19(16-22(21)32(28,29)26-12-4-5-13-26)25-17-23(27)24-11-14-31-20-8-6-7-18(2)15-20/h6-10,15-16,25H,3-5,11-14,17H2,1-2H3,(H,24,27)
InChIKeySECNXBWMRSUVAH-UHFFFAOYSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 55565313
4-chloro-N-[2-(3-methylphenoxy)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17488166
N-[2-(3-methylphenoxy)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 31916016
3-chloro-N-[2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl]benzamide
CID 17488443
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methoxybenzamide
CID 7589948
tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
CID 31361726
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3-fluorophenyl)acetamide
CID 9390373
2-(5-acetamido-2-methoxyanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55437054
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55918860
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 55565121) is 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide is CCOc1ccc(NCC(=O)NCCOc2cccc(C)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is SECNXBWMRSUVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-3-30-21-10-9-19(16-22(21)32(28,29)26-12-4-5-13-26)25-17-23(27)24-11-14-31-20-8-6-7-18(2)15-20/h6-10,15-16,25H,3-5,11-14,17H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 461.58 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 55565121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).