(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide

C15H21F2NO3S — CID 99835229

IUPAC(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(Cc2ccc(OCC(F)F)cc2)CCS1(=O)=O
InChIInChI=1S/C15H21F2NO3S/c1-12-6-7-18(8-9-22(12,19)20)10-13-2-4-14(5-3-13)21-11-15(16)17/h2-5,12,15H,6-11H2,1H3/t12-/m0/s1
InChIKeyFWYJFLRBFMSINS-LBPRGKRZSA-N
MW333.40 g/mol
LogP2.34
Rot. Bonds5

About (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide

(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 99835229) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID99835229
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Name(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(Cc2ccc(OCC(F)F)cc2)CCS1(=O)=O
InChIInChI=1S/C15H21F2NO3S/c1-12-6-7-18(8-9-22(12,19)20)10-13-2-4-14(5-3-13)21-11-15(16)17/h2-5,12,15H,6-11H2,1H3/t12-/m0/s1
InChIKeyFWYJFLRBFMSINS-LBPRGKRZSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
3-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126769361
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461209
5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
CID 119049388
4-propan-2-yl-1-[[4-(propan-2-yloxymethoxy)phenyl]methyl]piperidine
CID 171431363
(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide
CID 129401951
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-1-methylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155865063
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
(3S,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770114

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide (CID 99835229) is (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide is C[C@H]1CCN(Cc2ccc(OCC(F)F)cc2)CCS1(=O)=O.
What is the InChIKey of (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is FWYJFLRBFMSINS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-12-6-7-18(8-9-22(12,19)20)10-13-2-4-14(5-3-13)21-11-15(16)17/h2-5,12,15H,6-11H2,1H3/t12-/m0/s1.
What are the key properties of (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 333.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 99835229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).