(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C22H28FN3O4S — CID 34331024

IUPAC(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCCN(Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)c1)C(C)=O
InChIInChI=1S/C22H28FN3O4S/c1-5-26(16(4)27)14-17-9-8-10-18(13-17)24-22(28)21(15(2)3)25-31(29,30)20-12-7-6-11-19(20)23/h6-13,15,21,25H,5,14H2,1-4H3,(H,24,28)/t21-/m0/s1
InChIKeyMFHFLJDLZVKTFM-NRFANRHFSA-N
MW449.55 g/mol
LogP3.14
Rot. Bonds9

About (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 34331024) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID34331024
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCCN(Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)c1)C(C)=O
InChIInChI=1S/C22H28FN3O4S/c1-5-26(16(4)27)14-17-9-8-10-18(13-17)24-22(28)21(15(2)3)25-31(29,30)20-12-7-6-11-19(20)23/h6-13,15,21,25H,5,14H2,1-4H3,(H,24,28)/t21-/m0/s1
InChIKeyMFHFLJDLZVKTFM-NRFANRHFSA-N
XLogP3.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 55655480
N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119418923
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 55941801
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 18224680
N-[3-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55942057
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 18114734
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(trifluoromethylsulfonyl)benzamide
CID 46440370
3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 25046640
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 86986127
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 34331024) is (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is CCN(Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)c1)C(C)=O.
What is the InChIKey of (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is MFHFLJDLZVKTFM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-5-26(16(4)27)14-17-9-8-10-18(13-17)24-22(28)21(15(2)3)25-31(29,30)20-12-7-6-11-19(20)23/h6-13,15,21,25H,5,14H2,1-4H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 449.55 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 34331024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).