(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide

C14H20FNO2S — CID 99835227

IUPAC(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(CCc2ccccc2F)CCS1(=O)=O
InChIInChI=1S/C14H20FNO2S/c1-12-6-8-16(10-11-19(12,17)18)9-7-13-4-2-3-5-14(13)15/h2-5,12H,6-11H2,1H3/t12-/m0/s1
InChIKeyDRENJMALVWOJDC-LBPRGKRZSA-N
MW285.38 g/mol
LogP1.88
Rot. Bonds3

About (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide

(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 99835227) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID99835227
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(CCc2ccccc2F)CCS1(=O)=O
InChIInChI=1S/C14H20FNO2S/c1-12-6-8-16(10-11-19(12,17)18)9-7-13-4-2-3-5-14(13)15/h2-5,12H,6-11H2,1H3/t12-/m0/s1
InChIKeyDRENJMALVWOJDC-LBPRGKRZSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzylsulfonyl)azepane
CID 669274
1-(4-((3-fluorobenzyl)sulfonyl)-1,4-thiazepan-3-yl)-N,N-dimethylmethanamine
CID 71801766
4-(4-Fluorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767991
4-Phenethyl-1lambda~6~,4-thiazinane-1,1-dione
CID 318456
1-(2-[(4-Methylbenzyl)sulfonyl]ethyl)pyrrolidine
CID 73053502
1-{2-[(3-Fluorobenzyl)sulfonyl]ethyl}pyrrolidine
CID 73053531
2-[(4-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053532
1-[2-[(4-Fluorophenyl)methylsulfonyl]ethyl]pyrrolidine
CID 73053534
N'-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]-N,N,N'-trimethylethane-1,2-diamine
CID 73053535
2-[(2-Methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245371
4-(3-Phenylpropyl)-1,4-thiazinane 1,1-dioxide
CID 318457
1-{3-[(4-Methylbenzyl)sulfonyl]propyl}-pyrrolidine
CID 73053511

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide (CID 99835227) is (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide is C[C@H]1CCN(CCc2ccccc2F)CCS1(=O)=O.
What is the InChIKey of (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is DRENJMALVWOJDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-12-6-8-16(10-11-19(12,17)18)9-7-13-4-2-3-5-14(13)15/h2-5,12H,6-11H2,1H3/t12-/m0/s1.
What are the key properties of (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
(7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 285.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[2-(2-fluorophenyl)ethyl]-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 99835227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).