1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine

C14H21FN2O2S2 — CID 90568282

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CSCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2S2/c1-16(2)10-13-11-20-9-3-8-17(13)21(18,19)14-6-4-12(15)5-7-14/h4-7,13H,3,8-11H2,1-2H3
InChIKeyFFTJRDPHCDIODA-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.88
Rot. Bonds4

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine

1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine (PubChem CID 90568282) has the molecular formula C14H21FN2O2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
PubChem CID90568282
Molecular FormulaC14H21FN2O2S2
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CSCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2S2/c1-16(2)10-13-11-20-9-3-8-17(13)21(18,19)14-6-4-12(15)5-7-14/h4-7,13H,3,8-11H2,1-2H3
InChIKeyFFTJRDPHCDIODA-UHFFFAOYSA-N
XLogP1.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 97105245
1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 71801766
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
1-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62887801
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 97105402
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1-[2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361019
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine (CID 90568282) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine is CN(C)CC1CSCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The InChIKey is FFTJRDPHCDIODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S2/c1-16(2)10-13-11-20-9-3-8-17(13)21(18,19)14-6-4-12(15)5-7-14/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine has a molecular weight of 332.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 90568282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).