4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C16H17F2NO4S3 — CID 121191726

IUPAC4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)Cc2cc(F)cc(F)c2)CCC1c1cccs1
InChIInChI=1S/C16H17F2NO4S3/c17-13-8-12(9-14(18)10-13)11-26(22,23)19-4-3-16(15-2-1-6-24-15)25(20,21)7-5-19/h1-2,6,8-10,16H,3-5,7,11H2
InChIKeyACFLYYANTPDBKI-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.72
Rot. Bonds4

About 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191726) has the molecular formula C16H17F2NO4S3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191726
Molecular FormulaC16H17F2NO4S3
Molecular Weight421.51 g/mol
Exact Mass421.03
IUPAC Name4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)Cc2cc(F)cc(F)c2)CCC1c1cccs1
InChIInChI=1S/C16H17F2NO4S3/c17-13-8-12(9-14(18)10-13)11-26(22,23)19-4-3-16(15-2-1-6-24-15)25(20,21)7-5-19/h1-2,6,8-10,16H,3-5,7,11H2
InChIKeyACFLYYANTPDBKI-UHFFFAOYSA-N
XLogP2.72
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192180
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191726) is 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)Cc2cc(F)cc(F)c2)CCC1c1cccs1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ACFLYYANTPDBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4S3/c17-13-8-12(9-14(18)10-13)11-26(22,23)19-4-3-16(15-2-1-6-24-15)25(20,21)7-5-19/h1-2,6,8-10,16H,3-5,7,11H2.
What are the key properties of 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 421.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).