N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C22H29FN2O3S — CID 11304709

IUPACN-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H29FN2O3S/c1-15(17-8-11-20(19(23)14-17)25-29(5,27)28)21(26)24-13-12-16-6-9-18(10-7-16)22(2,3)4/h6-11,14-15,25H,12-13H2,1-5H3,(H,24,26)
InChIKeyQERPRXOXUGPMNH-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.96
Rot. Bonds7

About N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11304709) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11304709
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H29FN2O3S/c1-15(17-8-11-20(19(23)14-17)25-29(5,27)28)21(26)24-13-12-16-6-9-18(10-7-16)22(2,3)4/h6-11,14-15,25H,12-13H2,1-5H3,(H,24,26)
InChIKeyQERPRXOXUGPMNH-UHFFFAOYSA-N
XLogP3.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24742043
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)-2-methylpropanamido]propyl 2,2-dimethylpropanoate
CID 11260865
2-[(4-Tert-butylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11364848
2-[(4-Tert-butylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11387011
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11443800
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)-2-methylpropanamido]propyl 2,2-dimethylpropanoate
CID 11478167
2-[(3,4-Dimethylphenyl)methyl]-3-{[1-(3-fluoro-4-methanesulfonamidophenyl)cyclopropyl]formamido}propyl 2,2-dimethylpropanoate
CID 24754324
(2S)-2-benzyl-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754526
(2S)-2-benzyl-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754527
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754528
(2R)-2-benzyl-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754606
(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754607

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 11304709) is N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is QERPRXOXUGPMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-15(17-8-11-20(19(23)14-17)25-29(5,27)28)21(26)24-13-12-16-6-9-18(10-7-16)22(2,3)4/h6-11,14-15,25H,12-13H2,1-5H3,(H,24,26).
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 420.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11304709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).