N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine

C21H26F2N2O2S — CID 53465411

IUPACN-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C21H26F2N2O2S/c1-16(2)13-24-14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)28(26,27)25-12-11-21(22,23)15-25/h3-10,16,24H,11-15H2,1-2H3
InChIKeyQKMSUYZQEWXVSN-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.13
Rot. Bonds7

About N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 53465411) has the molecular formula C21H26F2N2O2S and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID53465411
Molecular FormulaC21H26F2N2O2S
Molecular Weight408.51 g/mol
Exact Mass408.17
IUPAC NameN-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C21H26F2N2O2S/c1-16(2)13-24-14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)28(26,27)25-12-11-21(22,23)15-25/h3-10,16,24H,11-15H2,1-2H3
InChIKeyQKMSUYZQEWXVSN-UHFFFAOYSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine (CID 53465411) is N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCC(F)(F)C2)cc1.
What is the InChIKey of N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is QKMSUYZQEWXVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O2S/c1-16(2)13-24-14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)28(26,27)25-12-11-21(22,23)15-25/h3-10,16,24H,11-15H2,1-2H3.
What are the key properties of N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 408.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 53465411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).