1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine

C14H21FN2O3S — CID 103541437

IUPAC1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC(OC)C2)cc(C)c1F
InChIInChI=1S/C14H21FN2O3S/c1-10-6-13(7-11(8-16-2)14(10)15)21(18,19)17-5-4-12(9-17)20-3/h6-7,12,16H,4-5,8-9H2,1-3H3
InChIKeyOKOYIUUDNABRTQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.26
Rot. Bonds5

About 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine

1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine (PubChem CID 103541437) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
PubChem CID103541437
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC(OC)C2)cc(C)c1F
InChIInChI=1S/C14H21FN2O3S/c1-10-6-13(7-11(8-16-2)14(10)15)21(18,19)17-5-4-12(9-17)20-3/h6-7,12,16H,4-5,8-9H2,1-3H3
InChIKeyOKOYIUUDNABRTQ-UHFFFAOYSA-N
XLogP1.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541366
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317115
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
[2-fluoro-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 81435857
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 81457130
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine (CID 103541437) is 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CCC(OC)C2)cc(C)c1F.
What is the InChIKey of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine?
The InChIKey is OKOYIUUDNABRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-6-13(7-11(8-16-2)14(10)15)21(18,19)17-5-4-12(9-17)20-3/h6-7,12,16H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine?
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine has a molecular weight of 316.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 103541437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).