1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine

C13H18F2N2O3S — CID 105121814

IUPAC1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(F)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C13H18F2N2O3S/c1-16-9-10-7-11(14)13(15)12(8-10)21(18,19)17-3-2-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeyOPSDZQXLIJYOHO-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.10
Rot. Bonds4

About 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine

1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine (PubChem CID 105121814) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
PubChem CID105121814
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(F)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C13H18F2N2O3S/c1-16-9-10-7-11(14)13(15)12(8-10)21(18,19)17-3-2-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeyOPSDZQXLIJYOHO-UHFFFAOYSA-N
XLogP1.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601
N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
CID 105118558
[3-fluoro-4-(1,4-oxazepan-4-ylsulfonyl)phenyl]methanol
CID 79187528
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 79189769
N-cyclopentyl-2,3-difluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 105119398
1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
CID 105122313
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79178993
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
N,3,5-trimethyl-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 107328906

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine (CID 105121814) is 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(F)c(S(=O)(=O)N2CCCOCC2)c1.
What is the InChIKey of 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
The InChIKey is OPSDZQXLIJYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-16-9-10-7-11(14)13(15)12(8-10)21(18,19)17-3-2-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3.
What are the key properties of 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine has a molecular weight of 320.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 105121814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).