N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide

C12H16FN3O2S — CID 106337066

IUPACN-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCCNS(C)(=O)=O
InChIInChI=1S/C12H16FN3O2S/c1-19(17,18)15-5-2-6-16-8-9-3-4-10(13)7-11(9)12(16)14/h3-4,7,14-15H,2,5-6,8H2,1H3/b14-12-
InChIKeySDAJNHYIPZNIEA-OWBHPGMISA-N
MW285.34 g/mol
LogP0.91
Rot. Bonds5

About N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide

N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide (PubChem CID 106337066) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
PubChem CID106337066
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC NameN-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCCNS(C)(=O)=O
InChIInChI=1S/C12H16FN3O2S/c1-19(17,18)15-5-2-6-16-8-9-3-4-10(13)7-11(9)12(16)14/h3-4,7,14-15H,2,5-6,8H2,1H3/b14-12-
InChIKeySDAJNHYIPZNIEA-OWBHPGMISA-N
XLogP0.91
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylpropan-1-amine
CID 106033698
4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine
CID 63291315
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-propylpropanamide
CID 63291837
6-fluoro-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
CID 63291648
6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
CID 55203061
6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine
CID 106033688
6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine
CID 63291313
6-fluoro-2-[(4-propan-2-ylphenyl)methyl]-3H-isoindol-1-imine
CID 63536482
6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine
CID 63291393
4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one
CID 106381941
6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
CID 63291446

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide (CID 106337066) is N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide is [H]/N=C1/c2cc(F)ccc2CN1CCCNS(C)(=O)=O.
What is the InChIKey of N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide?
The InChIKey is SDAJNHYIPZNIEA-OWBHPGMISA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-19(17,18)15-5-2-6-16-8-9-3-4-10(13)7-11(9)12(16)14/h3-4,7,14-15H,2,5-6,8H2,1H3/b14-12-.
What are the key properties of N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide?
N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide is sourced from PubChem (CID 106337066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).