(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide

C23H31ClN2O4S — CID 125088237

IUPAC(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C23H31ClN2O4S/c1-16-11-12-18(24)15-20(16)26(31(6,28)29)17(2)22(27)25-13-14-30-21-10-8-7-9-19(21)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,25,27)/t17-/m1/s1
InChIKeyZPBBFQGTVJOEPG-QGZVFWFLSA-N
MW467.03 g/mol
LogP4.30
Rot. Bonds8

About (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide

(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125088237) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125088237
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C23H31ClN2O4S/c1-16-11-12-18(24)15-20(16)26(31(6,28)29)17(2)22(27)25-13-14-30-21-10-8-7-9-19(21)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,25,27)/t17-/m1/s1
InChIKeyZPBBFQGTVJOEPG-QGZVFWFLSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.03
LogP ≤ 54.30
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-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 133252152
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 133229385
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218795
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133187707
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(N-methylanilino)propyl]propanamide
CID 132671407
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 53281375
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92675165
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 53281553
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165321
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(cyclohexylmethyl)propanamide
CID 125064270
2-(3-chloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220477

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide (CID 125088237) is (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is ZPBBFQGTVJOEPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-16-11-12-18(24)15-20(16)26(31(6,28)29)17(2)22(27)25-13-14-30-21-10-8-7-9-19(21)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,25,27)/t17-/m1/s1.
What are the key properties of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 467.03 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125088237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).