(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H30FN3O4S — CID 100666532

IUPAC(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H30FN3O4S/c1-16(2)25-23(29)18(4)26(14-19-11-9-17(3)10-12-19)22(28)15-27(32(5,30)31)21-8-6-7-20(24)13-21/h6-13,16,18H,14-15H2,1-5H3,(H,25,29)/t18-/m0/s1
InChIKeyIUOSRGAPKKTTNS-SFHVURJKSA-N
MW463.58 g/mol
LogP2.84
Rot. Bonds9

About (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100666532) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100666532
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H30FN3O4S/c1-16(2)25-23(29)18(4)26(14-19-11-9-17(3)10-12-19)22(28)15-27(32(5,30)31)21-8-6-7-20(24)13-21/h6-13,16,18H,14-15H2,1-5H3,(H,25,29)/t18-/m0/s1
InChIKeyIUOSRGAPKKTTNS-SFHVURJKSA-N
XLogP2.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687099
(2R)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066942
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192179
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100701787
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125054651
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051560
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666732
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226594
(2R)-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100686221
(2R)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051578
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725581
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132619424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100666532) is (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is IUOSRGAPKKTTNS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-16(2)25-23(29)18(4)26(14-19-11-9-17(3)10-12-19)22(28)15-27(32(5,30)31)21-8-6-7-20(24)13-21/h6-13,16,18H,14-15H2,1-5H3,(H,25,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 463.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100666532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).