N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine

C14H20F2N2O2S — CID 105118558

IUPACN-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)c(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H20F2N2O2S/c1-10(2)17-9-11-7-12(15)14(16)13(8-11)21(19,20)18-5-3-4-6-18/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyHEHJGHKLJNNTQS-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.25
Rot. Bonds5

About N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine

N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine (PubChem CID 105118558) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
PubChem CID105118558
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC NameN-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)c(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H20F2N2O2S/c1-10(2)17-9-11-7-12(15)14(16)13(8-11)21(19,20)18-5-3-4-6-18/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyHEHJGHKLJNNTQS-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 105121814
2,3-difluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 105118979
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
N-[[3-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]propan-2-amine
CID 79179429
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
1-(5-ethyl-2-fluorophenyl)sulfonylpiperidine
CID 71106524
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
N-[(4-fluoro-2-thiomorpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 102920286
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695946
2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine (CID 105118558) is N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine is CC(C)NCc1cc(F)c(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine?
The InChIKey is HEHJGHKLJNNTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-10(2)17-9-11-7-12(15)14(16)13(8-11)21(19,20)18-5-3-4-6-18/h7-8,10,17H,3-6,9H2,1-2H3.
What are the key properties of N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine?
N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine has a molecular weight of 318.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 105118558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).