4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane

C16H18FNO2S3 — CID 90633133

IUPAC4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18FNO2S3/c1-12-11-13(17)4-5-16(12)23(19,20)18-7-6-15(22-10-8-18)14-3-2-9-21-14/h2-5,9,11,15H,6-8,10H2,1H3
InChIKeyMZGCZKUEAYMHSA-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.06
Rot. Bonds3

About 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane

4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633133) has the molecular formula C16H18FNO2S3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633133
Molecular FormulaC16H18FNO2S3
Molecular Weight371.52 g/mol
Exact Mass371.05
IUPAC Name4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18FNO2S3/c1-12-11-13(17)4-5-16(12)23(19,20)18-7-6-15(22-10-8-18)14-3-2-9-21-14/h2-5,9,11,15H,6-8,10H2,1H3
InChIKeyMZGCZKUEAYMHSA-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (CID 90633133) is 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is Cc1cc(F)ccc1S(=O)(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is MZGCZKUEAYMHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S3/c1-12-11-13(17)4-5-16(12)23(19,20)18-7-6-15(22-10-8-18)14-3-2-9-21-14/h2-5,9,11,15H,6-8,10H2,1H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 371.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).