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

C15H23FN2O2S2 — CID 71801766

IUPAC1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CSCCCN1S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H23FN2O2S2/c1-17(2)10-15-11-21-8-4-7-18(15)22(19,20)12-13-5-3-6-14(16)9-13/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3
InChIKeyGSRNFTBGMRYVKF-UHFFFAOYSA-N
MW346.49 g/mol
LogP2.02
Rot. Bonds5

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

1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine (PubChem CID 71801766) has the molecular formula C15H23FN2O2S2 and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
PubChem CID71801766
Molecular FormulaC15H23FN2O2S2
Molecular Weight346.49 g/mol
Exact Mass346.12
IUPAC Name1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CSCCCN1S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H23FN2O2S2/c1-17(2)10-15-11-21-8-4-7-18(15)22(19,20)12-13-5-3-6-14(16)9-13/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3
InChIKeyGSRNFTBGMRYVKF-UHFFFAOYSA-N
XLogP2.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 90568282
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
CID 97105216
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
1-[1-[[2-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62886268

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine (CID 71801766) is 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine is CN(C)CC1CSCCCN1S(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The InChIKey is GSRNFTBGMRYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S2/c1-17(2)10-15-11-21-8-4-7-18(15)22(19,20)12-13-5-3-6-14(16)9-13/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3.
What are the key properties of 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine has a molecular weight of 346.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylsulfonyl]-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 71801766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).