1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone

C15H21NO3S2 — CID 59050237

IUPAC1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone
SMILESCC(=O)[C@]1(C)CSCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3S2/c1-12-5-7-14(8-6-12)21(18,19)16-9-4-10-20-11-15(16,3)13(2)17/h5-8H,4,9-11H2,1-3H3/t15-/m0/s1
InChIKeyYQQYJLMWYQLZGL-HNNXBMFYSA-N
MW327.47 g/mol
LogP2.47
Rot. Bonds3

About 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone

1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone (PubChem CID 59050237) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone
PubChem CID59050237
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone
SMILESCC(=O)[C@]1(C)CSCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3S2/c1-12-5-7-14(8-6-12)21(18,19)16-9-4-10-20-11-15(16,3)13(2)17/h5-8H,4,9-11H2,1-3H3/t15-/m0/s1
InChIKeyYQQYJLMWYQLZGL-HNNXBMFYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
CID 59050251
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone (CID 59050237) is 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone is CC(=O)[C@]1(C)CSCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone?
The InChIKey is YQQYJLMWYQLZGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-12-5-7-14(8-6-12)21(18,19)16-9-4-10-20-11-15(16,3)13(2)17/h5-8H,4,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone?
1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone has a molecular weight of 327.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone is sourced from PubChem (CID 59050237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).