3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide

C22H29FN2O3S — CID 11166066

IUPAC3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H29FN2O3S/c1-15(17-9-12-20(19(23)14-17)25-29(5,27)28)24-21(26)13-8-16-6-10-18(11-7-16)22(2,3)4/h6-7,9-12,14-15,25H,8,13H2,1-5H3,(H,24,26)
InChIKeyPZBFWVXPFCYQDZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.30
Rot. Bonds7

About 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide

3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide (PubChem CID 11166066) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide
PubChem CID11166066
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H29FN2O3S/c1-15(17-9-12-20(19(23)14-17)25-29(5,27)28)24-21(26)13-8-16-6-10-18(11-7-16)22(2,3)4/h6-7,9-12,14-15,25H,8,13H2,1-5H3,(H,24,26)
InChIKeyPZBFWVXPFCYQDZ-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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-[(4-Tert-butylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11387011
(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
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24755458
(2R)-2-benzyl-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24755463
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 16223447
N-[[2-(dipropylamino)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063675
(2S)-N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 44189702

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide (CID 11166066) is 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide is CC(NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide?
The InChIKey is PZBFWVXPFCYQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-15(17-9-12-20(19(23)14-17)25-29(5,27)28)24-21(26)13-8-16-6-10-18(11-7-16)22(2,3)4/h6-7,9-12,14-15,25H,8,13H2,1-5H3,(H,24,26).
What are the key properties of 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide?
3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide has a molecular weight of 420.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide is sourced from PubChem (CID 11166066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).