2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide

C23H31FN2O4S — CID 133217410

IUPAC2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
SMILESCOc1cc(C)c(C(C)NC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C23H31FN2O4S/c1-14(2)18-13-19(15(3)12-22(18)30-6)16(4)25-23(27)17(5)26(31(7,28)29)21-11-9-8-10-20(21)24/h8-14,16-17H,1-7H3,(H,25,27)
InChIKeyXXFSASMFUHLTBS-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.30
Rot. Bonds8

About 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide

2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide (PubChem CID 133217410) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
PubChem CID133217410
Molecular FormulaC23H31FN2O4S
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
SMILESCOc1cc(C)c(C(C)NC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C23H31FN2O4S/c1-14(2)18-13-19(15(3)12-22(18)30-6)16(4)25-23(27)17(5)26(31(7,28)29)21-11-9-8-10-20(21)24/h8-14,16-17H,1-7H3,(H,25,27)
InChIKeyXXFSASMFUHLTBS-UHFFFAOYSA-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 ≤ 500450.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125084269
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125086719
(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125085219
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186212
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 125054340
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125087716
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125082584
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125083131

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide?
The IUPAC name of 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide (CID 133217410) is 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide?
The canonical SMILES for 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide is COc1cc(C)c(C(C)NC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C.
What is the InChIKey of 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide?
The InChIKey is XXFSASMFUHLTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4S/c1-14(2)18-13-19(15(3)12-22(18)30-6)16(4)25-23(27)17(5)26(31(7,28)29)21-11-9-8-10-20(21)24/h8-14,16-17H,1-7H3,(H,25,27).
What are the key properties of 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide?
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide has a molecular weight of 450.58 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 2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 133217410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).