(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide

C14H19FN2O4S — CID 11782479

IUPAC(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C14H19FN2O4S/c1-9(2)13(14(19)16-10(3)8-18)17-22(20,21)12-6-4-11(15)5-7-12/h4-10,13,17H,1-3H3,(H,16,19)/t10-,13-/m0/s1
InChIKeyMUECCMJWJSSBRQ-GWCFXTLKSA-N
MW330.38 g/mol
LogP0.83
Rot. Bonds7

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

(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide (PubChem CID 11782479) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide
PubChem CID11782479
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C14H19FN2O4S/c1-9(2)13(14(19)16-10(3)8-18)17-22(20,21)12-6-4-11(15)5-7-12/h4-10,13,17H,1-3H3,(H,16,19)/t10-,13-/m0/s1
InChIKeyMUECCMJWJSSBRQ-GWCFXTLKSA-N
XLogP0.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide (CID 11782479) is (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide is CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C)C=O.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
The InChIKey is MUECCMJWJSSBRQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-9(2)13(14(19)16-10(3)8-18)17-22(20,21)12-6-4-11(15)5-7-12/h4-10,13,17H,1-3H3,(H,16,19)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide?
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide has a molecular weight of 330.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 11782479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).