methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C13H17FN2O5S — CID 71878003

IUPACmethyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H17FN2O5S/c1-8(2)11(15-13(18)21-3)12(17)16-22(19,20)10-6-4-9(14)5-7-10/h4-8,11H,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyKYSXUHNZYGTMAY-NSHDSACASA-N
MW332.35 g/mol
LogP1.01
Rot. Bonds5

About methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71878003) has the molecular formula C13H17FN2O5S and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71878003
Molecular FormulaC13H17FN2O5S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Namemethyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H17FN2O5S/c1-8(2)11(15-13(18)21-3)12(17)16-22(19,20)10-6-4-9(14)5-7-10/h4-8,11H,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyKYSXUHNZYGTMAY-NSHDSACASA-N
XLogP1.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 47268952
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
2-[(4-fluorophenyl)sulfonylamino]-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbutanamide
CID 22221660
(2R)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2R)-4-methyl-1-oxopentan-2-yl]butanamide
CID 11122265
(2R)-2-[3-[(4-fluorophenyl)sulfonylamino]propanoylamino]-3-methylbutanoic acid
CID 119368464
2-acetamido-3-methyl-N-(4-methylphenyl)sulfonylpentanamide
CID 72628786
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 58845847
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 166189234
4-fluoro-N-prop-1-en-2-ylbenzenesulfonamide
CID 175173681

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71878003) is methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NS(=O)(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KYSXUHNZYGTMAY-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O5S/c1-8(2)11(15-13(18)21-3)12(17)16-22(19,20)10-6-4-9(14)5-7-10/h4-8,11H,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 332.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71878003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).