1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine

C14H22FN3O2S — CID 102920281

IUPAC1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)cc1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C14H22FN3O2S/c1-16-11-12-4-5-13(15)10-14(12)21(19,20)18-7-3-6-17(2)8-9-18/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeyGJKRGSNRVYTEPL-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.87
Rot. Bonds4

About 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine

1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine (PubChem CID 102920281) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine
PubChem CID102920281
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)cc1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C14H22FN3O2S/c1-16-11-12-4-5-13(15)10-14(12)21(19,20)18-7-3-6-17(2)8-9-18/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeyGJKRGSNRVYTEPL-UHFFFAOYSA-N
XLogP0.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[azepan-1-yl(dimethylidene)-λ6-sulfanyl]-4-fluorophenyl]-N-methylmethanamine
CID 143465929
N-[(4-fluoro-2-thiomorpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 102920286
1-[2-(2,3-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorophenyl]-N-methylmethanamine
CID 102921065
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094809
N-[[4-fluoro-2-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 102920201
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanamine
CID 102920207
[2-(4-ethylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methanamine
CID 102920270
(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methanol
CID 102919669
N-(cyclobutylmethyl)-5-fluoro-N-methyl-2-(methylaminomethyl)benzenesulfonamide
CID 102920747
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109
5-fluoro-2-(methylaminomethyl)-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 102920994

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine (CID 102920281) is 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine is CNCc1ccc(F)cc1S(=O)(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The InChIKey is GJKRGSNRVYTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-16-11-12-4-5-13(15)10-14(12)21(19,20)18-7-3-6-17(2)8-9-18/h4-5,10,16H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine has a molecular weight of 315.41 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102920281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).