(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane

C15H23FN2O2S — CID 124883383

IUPAC(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCC[C@H]1CN(C)CCCN1S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C15H23FN2O2S/c1-4-13-11-17(3)8-5-9-18(13)21(19,20)15-10-12(2)6-7-14(15)16/h6-7,10,13H,4-5,8-9,11H2,1-3H3/t13-/m0/s1
InChIKeyXIYSELOKUFAIRB-ZDUSSCGKSA-N
MW314.43 g/mol
LogP2.24
Rot. Bonds3

About (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane

(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 124883383) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID124883383
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCC[C@H]1CN(C)CCCN1S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C15H23FN2O2S/c1-4-13-11-17(3)8-5-9-18(13)21(19,20)15-10-12(2)6-7-14(15)16/h6-7,10,13H,4-5,8-9,11H2,1-3H3/t13-/m0/s1
InChIKeyXIYSELOKUFAIRB-ZDUSSCGKSA-N
XLogP2.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883380
2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 126808495
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443907
2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine
CID 114087353
[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone
CID 126808484
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-(2-fluoro-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 62673310
(4aR,8aR)-4-(2-fluoro-4-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129484722
(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340027
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124695565
[1-(2,5-difluorophenyl)sulfonyl-4-ethylpiperidin-2-yl]methanamine
CID 103352759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane (CID 124883383) is (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane is CC[C@H]1CN(C)CCCN1S(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is XIYSELOKUFAIRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-4-13-11-17(3)8-5-9-18(13)21(19,20)15-10-12(2)6-7-14(15)16/h6-7,10,13H,4-5,8-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane?
(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 314.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 124883383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).