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

C16H18FNO4S3 — CID 121191756

IUPAC4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C16H18FNO4S3/c1-12-11-13(17)4-5-15(12)25(21,22)18-7-6-16(14-3-2-9-23-14)24(19,20)10-8-18/h2-5,9,11,16H,6-8,10H2,1H3
InChIKeyDXWHLPVPANYTTM-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.75
Rot. Bonds3

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

4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191756) has the molecular formula C16H18FNO4S3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191756
Molecular FormulaC16H18FNO4S3
Molecular Weight403.52 g/mol
Exact Mass403.04
IUPAC Name4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C16H18FNO4S3/c1-12-11-13(17)4-5-15(12)25(21,22)18-7-6-16(14-3-2-9-23-14)24(19,20)10-8-18/h2-5,9,11,16H,6-8,10H2,1H3
InChIKeyDXWHLPVPANYTTM-UHFFFAOYSA-N
XLogP2.75
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191756) is 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is Cc1cc(F)ccc1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is DXWHLPVPANYTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S3/c1-12-11-13(17)4-5-15(12)25(21,22)18-7-6-16(14-3-2-9-23-14)24(19,20)10-8-18/h2-5,9,11,16H,6-8,10H2,1H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 403.52 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 1,1-dioxide is sourced from PubChem (CID 121191756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).