N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide

C14H19FN2O3S — CID 149488565

IUPACN-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C14H19FN2O3S/c1-16-13(9-15)14(20-2)10-3-7-12(8-4-10)21(18,19)17-11-5-6-11/h3-4,7-8,11,13-14,17H,1,5-6,9H2,2H3/t13-,14-/m1/s1
InChIKeyZEQMQGPRVUBBTI-ZIAGYGMSSA-N
MW314.38 g/mol
LogP1.85
Rot. Bonds8

About N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide

N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide (PubChem CID 149488565) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide
PubChem CID149488565
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C14H19FN2O3S/c1-16-13(9-15)14(20-2)10-3-7-12(8-4-10)21(18,19)17-11-5-6-11/h3-4,7-8,11,13-14,17H,1,5-6,9H2,2H3/t13-,14-/m1/s1
InChIKeyZEQMQGPRVUBBTI-ZIAGYGMSSA-N
XLogP1.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(R)-2-(m-fluorophenyl)-2-methoxyethyl][p-(trifluoromethyl)phenylsulfonyl]amine
CID 97553529
4-[4-Cyclohexyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfonamide
CID 59123677
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide
CID 59154804
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide
CID 59154855
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine
CID 59154938
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide
CID 59155003
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide
CID 59155075
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
CID 59155163
4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfinate
CID 70916923
(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-amine
CID 71050069
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
CID 90088039
(1R,2S)-1-(4-cyclopropylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-amine
CID 90088043

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide (CID 149488565) is N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide is C=N[C@H](CF)[C@H](OC)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide?
The InChIKey is ZEQMQGPRVUBBTI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-16-13(9-15)14(20-2)10-3-7-12(8-4-10)21(18,19)17-11-5-6-11/h3-4,7-8,11,13-14,17H,1,5-6,9H2,2H3/t13-,14-/m1/s1.
What are the key properties of N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide?
N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide has a molecular weight of 314.38 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(1R,2S)-3-fluoro-1-methoxy-2-(methylideneamino)propyl]benzenesulfonamide is sourced from PubChem (CID 149488565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).