N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide

C23H31FN2O3S — CID 140531118

IUPACN-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide
SMILESCCN(c1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)cc1F)S(C)(=O)=O
InChIInChI=1S/C23H31FN2O3S/c1-7-26(30(6,28)29)21-13-10-18(14-20(21)24)16(2)22(27)25-15-17-8-11-19(12-9-17)23(3,4)5/h8-14,16H,7,15H2,1-6H3,(H,25,27)
InChIKeyOWAXGBIZOSZVOI-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.33
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide

N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide (PubChem CID 140531118) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide
PubChem CID140531118
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide
SMILESCCN(c1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)cc1F)S(C)(=O)=O
InChIInChI=1S/C23H31FN2O3S/c1-7-26(30(6,28)29)21-13-10-18(14-20(21)24)16(2)22(27)25-15-17-8-11-19(12-9-17)23(3,4)5/h8-14,16H,7,15H2,1-6H3,(H,25,27)
InChIKeyOWAXGBIZOSZVOI-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-[4-(methanesulfonamido)-3-methoxyphenyl]propanamide
CID 11384576
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
N-[(4-tert-butylphenyl)methyl]-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25222413
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-iodophenyl)methyl]propanamide
CID 57403413
N-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-(methanesulfonamido)propanamide
CID 56803786
3-(2,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 113146355
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-(naphthalen-2-ylmethyl)propanamide
CID 57391194
N-[(4-tert-butylphenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 155669977
(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131911
[(2S)-2-[(4-tert-butylphenyl)methyl]-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 24754528
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide (CID 140531118) is N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide is CCN(c1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide?
The InChIKey is OWAXGBIZOSZVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-7-26(30(6,28)29)21-13-10-18(14-20(21)24)16(2)22(27)25-15-17-8-11-19(12-9-17)23(3,4)5/h8-14,16H,7,15H2,1-6H3,(H,25,27).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide?
N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide has a molecular weight of 434.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide is sourced from PubChem (CID 140531118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).