(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide

C14H21FN2O5S2 — CID 97246904

IUPAC(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1
InChIInChI=1S/C14H21FN2O5S2/c1-5-10(4)14(18)17-24(21,22)11-6-7-13(12(15)8-11)16-23(19,20)9(2)3/h6-10,16H,5H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyYDOWFAUWEGJGPO-JTQLQIEISA-N
MW380.46 g/mol
LogP1.83
Rot. Bonds7

About (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide

(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide (PubChem CID 97246904) has the molecular formula C14H21FN2O5S2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide
PubChem CID97246904
Molecular FormulaC14H21FN2O5S2
Molecular Weight380.46 g/mol
Exact Mass380.09
IUPAC Name(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1
InChIInChI=1S/C14H21FN2O5S2/c1-5-10(4)14(18)17-24(21,22)11-6-7-13(12(15)8-11)16-23(19,20)9(2)3/h6-10,16H,5H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyYDOWFAUWEGJGPO-JTQLQIEISA-N
XLogP1.83
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride
CID 120825450
N-(3,4-difluorophenyl)sulfonyl-2-methylpropanamide
CID 47271271
N-(4-aminophenyl)sulfonyl-2-methylbutanamide
CID 166288677
methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate
CID 75392072
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
N-(2-fluoro-4-sulfamoylphenyl)-2-methyl-3-methylsulfanylpropanamide
CID 114217249
4-(ethylsulfonylamino)-3-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120825305
N-ethyl-2-(2-fluoro-4-sulfamoylanilino)propanamide
CID 60713055
(2R)-N-(3,4-dimethoxyphenyl)sulfonyl-2-methyl-3-methylsulfanylpropanamide
CID 95177968
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 120664861
N-(4-amino-2-fluorophenyl)-2-methylbutanamide
CID 43831298
(2S)-N-(benzenesulfonyl)-4,4-difluoro-2-methylbutanamide
CID 149392141

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide?
The IUPAC name of (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide (CID 97246904) is (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide?
The canonical SMILES for (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide is CC[C@H](C)C(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1.
What is the InChIKey of (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide?
The InChIKey is YDOWFAUWEGJGPO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21FN2O5S2/c1-5-10(4)14(18)17-24(21,22)11-6-7-13(12(15)8-11)16-23(19,20)9(2)3/h6-10,16H,5H2,1-4H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide?
(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide has a molecular weight of 380.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide is sourced from PubChem (CID 97246904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).