N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide

C20H25NO4S — CID 31308822

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)15-9-11-16(12-10-15)25-14-13-21-19(22)17-7-5-6-8-18(17)26(4,23)24/h5-12H,13-14H2,1-4H3,(H,21,22)
InChIKeyRVSNAZBLDQNAEO-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.20
Rot. Bonds6

About N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide (PubChem CID 31308822) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
PubChem CID31308822
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)15-9-11-16(12-10-15)25-14-13-21-19(22)17-7-5-6-8-18(17)26(4,23)24/h5-12H,13-14H2,1-4H3,(H,21,22)
InChIKeyRVSNAZBLDQNAEO-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-2-methylsulfonylbenzohydrazide
CID 24624385
N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide
CID 56789229
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylbenzamide
CID 60533042
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168607756
N-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 26662426
N-[2-(4-tert-butylphenoxy)ethyl]-2-chloro-6-fluorobenzamide
CID 39952297
N-[2-(4-tert-butylphenoxy)ethyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133252135
N-[2-(4-tert-butylphenoxy)ethyl]-2-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 2215899
dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
CID 168569984
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
CID 168583738
2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
CID 9490188

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide (CID 31308822) is N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide?
The InChIKey is RVSNAZBLDQNAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)15-9-11-16(12-10-15)25-14-13-21-19(22)17-7-5-6-8-18(17)26(4,23)24/h5-12H,13-14H2,1-4H3,(H,21,22).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide has a molecular weight of 375.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 31308822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).