N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide

C22H29ClN2O4S — CID 133252152

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-16(25(30(5,27)28)18-12-10-17(23)11-13-18)21(26)24-14-15-29-20-9-7-6-8-19(20)22(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,24,26)
InChIKeyUJWKPMXKPKWILL-UHFFFAOYSA-N
MW453.00 g/mol
LogP3.99
Rot. Bonds8

About N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide

N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide (PubChem CID 133252152) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
PubChem CID133252152
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-16(25(30(5,27)28)18-12-10-17(23)11-13-18)21(26)24-14-15-29-20-9-7-6-8-19(20)22(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,24,26)
InChIKeyUJWKPMXKPKWILL-UHFFFAOYSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 53.99
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

(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
CID 125088237
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
2-(4-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 133185523
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165223
2-(3-chloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220477
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133165887
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220575
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133165891
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133166033
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide (CID 133252152) is N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide is CC(C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide?
The InChIKey is UJWKPMXKPKWILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-16(25(30(5,27)28)18-12-10-17(23)11-13-18)21(26)24-14-15-29-20-9-7-6-8-19(20)22(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,24,26).
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide?
N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide has a molecular weight of 453.00 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-2-(4-chloro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133252152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).