(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide

C15H21FN2O2S2 — CID 124591823

IUPAC(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide
SMILESCS[C@@H]1CCCCN(C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1
InChIInChI=1S/C15H21FN2O2S2/c1-21-12-5-3-4-8-18(10-12)15(19)17-11-6-7-14(22(2)20)13(16)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19)/t12-,22+/m1/s1
InChIKeyIHUBPUUORAUGJX-IPQOISQHSA-N
MW344.48 g/mol
LogP3.31
Rot. Bonds3

About (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide

(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide (PubChem CID 124591823) has the molecular formula C15H21FN2O2S2 and a molecular weight of 344.48 g/mol. Its IUPAC name is (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide
PubChem CID124591823
Molecular FormulaC15H21FN2O2S2
Molecular Weight344.48 g/mol
Exact Mass344.10
IUPAC Name(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide
SMILESCS[C@@H]1CCCCN(C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1
InChIInChI=1S/C15H21FN2O2S2/c1-21-12-5-3-4-8-18(10-12)15(19)17-11-6-7-14(22(2)20)13(16)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19)/t12-,22+/m1/s1
InChIKeyIHUBPUUORAUGJX-IPQOISQHSA-N
XLogP3.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluoro-4-methylsulfinylphenyl)-2-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 154801582
(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide
CID 97232295
N-(4-methyl-2-pyridinyl)-3-methylsulfanylazepane-1-carboxamide
CID 75503755
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(3S)-3-methylsulfanyl-N-thiophen-2-ylpiperidine-1-carboxamide
CID 100702386
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
N-(3-fluoro-4-methylsulfinylphenyl)propanamide
CID 154749149

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide?
The IUPAC name of (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide (CID 124591823) is (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide.
What is the SMILES notation for (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide?
The canonical SMILES for (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide is CS[C@@H]1CCCCN(C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1.
What is the InChIKey of (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide?
The InChIKey is IHUBPUUORAUGJX-IPQOISQHSA-N. The full InChI is InChI=1S/C15H21FN2O2S2/c1-21-12-5-3-4-8-18(10-12)15(19)17-11-6-7-14(22(2)20)13(16)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19)/t12-,22+/m1/s1.
What are the key properties of (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide?
(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide is sourced from PubChem (CID 124591823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).