N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide

C14H23FN2O2S — CID 97068123

IUPACN-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide
SMILESCc1cc([C@H](C)NCCCNS(C)(=O)=O)cc(C)c1F
InChIInChI=1S/C14H23FN2O2S/c1-10-8-13(9-11(2)14(10)15)12(3)16-6-5-7-17-20(4,18)19/h8-9,12,16-17H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyNCLHSUZIJQKBMS-LBPRGKRZSA-N
MW302.42 g/mol
LogP2.03
Rot. Bonds7

About N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide

N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide (PubChem CID 97068123) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide
PubChem CID97068123
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC NameN-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide
SMILESCc1cc([C@H](C)NCCCNS(C)(=O)=O)cc(C)c1F
InChIInChI=1S/C14H23FN2O2S/c1-10-8-13(9-11(2)14(10)15)12(3)16-6-5-7-17-20(4,18)19/h8-9,12,16-17H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyNCLHSUZIJQKBMS-LBPRGKRZSA-N
XLogP2.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide (CID 97068123) is N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide is Cc1cc([C@H](C)NCCCNS(C)(=O)=O)cc(C)c1F.
What is the InChIKey of N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide?
The InChIKey is NCLHSUZIJQKBMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-10-8-13(9-11(2)14(10)15)12(3)16-6-5-7-17-20(4,18)19/h8-9,12,16-17H,5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide?
N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 97068123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).