1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone

C16H22BrNO3S2 — CID 59050225

IUPAC1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
SMILESCC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2C)CCCSC1(C)C
InChIInChI=1S/C16H22BrNO3S2/c1-11-10-13(17)6-7-14(11)23(20,21)18-8-5-9-22-16(3,4)15(18)12(2)19/h6-7,10,15H,5,8-9H2,1-4H3/t15-/m0/s1
InChIKeyGUQCGPSVVHEOOU-HNNXBMFYSA-N
MW420.39 g/mol
LogP3.62
Rot. Bonds3

About 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone

1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone (PubChem CID 59050225) has the molecular formula C16H22BrNO3S2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
PubChem CID59050225
Molecular FormulaC16H22BrNO3S2
Molecular Weight420.39 g/mol
Exact Mass419.02
IUPAC Name1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
SMILESCC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2C)CCCSC1(C)C
InChIInChI=1S/C16H22BrNO3S2/c1-11-10-13(17)6-7-14(11)23(20,21)18-8-5-9-22-16(3,4)15(18)12(2)19/h6-7,10,15H,5,8-9H2,1-4H3/t15-/m0/s1
InChIKeyGUQCGPSVVHEOOU-HNNXBMFYSA-N
XLogP3.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
The IUPAC name of 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone (CID 59050225) is 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone is CC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2C)CCCSC1(C)C.
What is the InChIKey of 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
The InChIKey is GUQCGPSVVHEOOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22BrNO3S2/c1-11-10-13(17)6-7-14(11)23(20,21)18-8-5-9-22-16(3,4)15(18)12(2)19/h6-7,10,15H,5,8-9H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone has a molecular weight of 420.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone is sourced from PubChem (CID 59050225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).