7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide

C12H16F3NO4S3 — CID 121191753

IUPAC7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)CCC(F)(F)F)CCC1c1cccs1
InChIInChI=1S/C12H16F3NO4S3/c13-12(14,15)4-8-23(19,20)16-5-3-11(10-2-1-7-21-10)22(17,18)9-6-16/h1-2,7,11H,3-6,8-9H2
InChIKeyZQIBUSZWVKEXGN-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.19
Rot. Bonds4

About 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide

7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 121191753) has the molecular formula C12H16F3NO4S3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide
PubChem CID121191753
Molecular FormulaC12H16F3NO4S3
Molecular Weight391.46 g/mol
Exact Mass391.02
IUPAC Name7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)CCC(F)(F)F)CCC1c1cccs1
InChIInChI=1S/C12H16F3NO4S3/c13-12(14,15)4-8-23(19,20)16-5-3-11(10-2-1-7-21-10)22(17,18)9-6-16/h1-2,7,11H,3-6,8-9H2
InChIKeyZQIBUSZWVKEXGN-UHFFFAOYSA-N
XLogP2.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-but-2-ynyl-N-(2-thiophen-2-ylethyl)ethanesulfonamide
CID 75508491
1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
CID 129357978
1-(3-Fluoropropylsulfonyl)-4-(2-thiophen-2-ylethyl)piperazine
CID 75377025
2,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 78877714
4-((4-Fluorophenyl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane
CID 90633025
4-((2,4-Difluorophenyl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane
CID 90633047
4-((2-Fluorophenyl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane
CID 90633060
4-((3-Fluorophenyl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane
CID 90633062
4-((2,6-Difluorophenyl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane
CID 90633072
7-(Thiophen-2-yl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-1,4-thiazepane
CID 90633074
7-(Thiophen-2-yl)-4-((4-(trifluoromethyl)phenyl)sulfonyl)-1,4-thiazepane
CID 90633075
4-((2,5-Difluorophenyl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane
CID 90633079

Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide (CID 121191753) is 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)CCC(F)(F)F)CCC1c1cccs1.
What is the InChIKey of 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZQIBUSZWVKEXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S3/c13-12(14,15)4-8-23(19,20)16-5-3-11(10-2-1-7-21-10)22(17,18)9-6-16/h1-2,7,11H,3-6,8-9H2.
What are the key properties of 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide?
7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 391.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-yl-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).