methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate

C18H25FN2O5S — CID 55942900

IUPACmethyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(C)C
InChIInChI=1S/C18H25FN2O5S/c1-12(2)16(18(23)26-3)20-17(22)13-7-8-14(19)15(11-13)27(24,25)21-9-5-4-6-10-21/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyIZXKUZCXVXREOC-INIZCTEOSA-N
MW400.47 g/mol
LogP1.93
Rot. Bonds6

About methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate (PubChem CID 55942900) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
PubChem CID55942900
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Namemethyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(C)C
InChIInChI=1S/C18H25FN2O5S/c1-12(2)16(18(23)26-3)20-17(22)13-7-8-14(19)15(11-13)27(24,25)21-9-5-4-6-10-21/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyIZXKUZCXVXREOC-INIZCTEOSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26618996
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16548347
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-fluoro-N'-(4-fluorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55333909
4-fluoro-N-[(2S)-3-methylbutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 51881548
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927
4-fluoro-3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 55794746

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate (CID 55942900) is methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is IZXKUZCXVXREOC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-12(2)16(18(23)26-3)20-17(22)13-7-8-14(19)15(11-13)27(24,25)21-9-5-4-6-10-21/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 400.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).