2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O5S — CID 30328873

IUPAC2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C)c(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c1
InChIInChI=1S/C21H26N2O5S/c1-15-5-6-16(2)20(13-15)28-12-11-27-19-8-7-17(14-18(19)21(22)24)29(25,26)23-9-3-4-10-23/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,22,24)
InChIKeyFDWBGWWBUMVCPV-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.64
Rot. Bonds8

About 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide

2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 30328873) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID30328873
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C)c(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c1
InChIInChI=1S/C21H26N2O5S/c1-15-5-6-16(2)20(13-15)28-12-11-27-19-8-7-17(14-18(19)21(22)24)29(25,26)23-9-3-4-10-23/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,22,24)
InChIKeyFDWBGWWBUMVCPV-UHFFFAOYSA-N
XLogP2.64
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595413
2-[(4,6-diamino-1,3,5-triazin-2-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 16601995
methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
CID 7595375
2-(2-anilino-2-oxoethoxy)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595381
2-methoxy-5-(4-methylsulfonylpiperazin-1-yl)sulfonylbenzamide
CID 171134280
2-[(2-chloro-6-fluorophenyl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7802215
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 4587367
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 25480854
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 17446305

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 30328873) is 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(C)c(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FDWBGWWBUMVCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-5-6-16(2)20(13-15)28-12-11-27-19-8-7-17(14-18(19)21(22)24)29(25,26)23-9-3-4-10-23/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,22,24).
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 418.52 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 30328873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).