(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide

C23H31ClN2O4S — CID 125078154

IUPAC(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H31ClN2O4S/c1-16-7-10-19(15-21(16)24)26(31(6,28)29)17(2)22(27)25-13-14-30-20-11-8-18(9-12-20)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,25,27)/t17-/m1/s1
InChIKeyCIGGGCOSYYZKNC-QGZVFWFLSA-N
MW467.03 g/mol
LogP4.30
Rot. Bonds8

About (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide

(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125078154) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125078154
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H31ClN2O4S/c1-16-7-10-19(15-21(16)24)26(31(6,28)29)17(2)22(27)25-13-14-30-20-11-8-18(9-12-20)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,25,27)/t17-/m1/s1
InChIKeyCIGGGCOSYYZKNC-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

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
CID 125066054
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252039
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133252099
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
CID 133240317
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
CID 132667029
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 125070834
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125088242
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]propanamide
CID 133234771

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide (CID 125078154) is (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is CIGGGCOSYYZKNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-16-7-10-19(15-21(16)24)26(31(6,28)29)17(2)22(27)25-13-14-30-20-11-8-18(9-12-20)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-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-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-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125078154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).