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

C13H21NO4S3 — CID 121191766

IUPAC4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)CS(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H21NO4S3/c1-11(2)10-21(17,18)14-6-5-13(12-4-3-8-19-12)20(15,16)9-7-14/h3-4,8,11,13H,5-7,9-10H2,1-2H3
InChIKeyFSYXAHQXVJQCNW-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.90
Rot. Bonds4

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

4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191766) has the molecular formula C13H21NO4S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191766
Molecular FormulaC13H21NO4S3
Molecular Weight351.52 g/mol
Exact Mass351.06
IUPAC Name4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)CS(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H21NO4S3/c1-11(2)10-21(17,18)14-6-5-13(12-4-3-8-19-12)20(15,16)9-7-14/h3-4,8,11,13H,5-7,9-10H2,1-2H3
InChIKeyFSYXAHQXVJQCNW-UHFFFAOYSA-N
XLogP1.90
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
CID 121191356

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191766) is 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is CC(C)CS(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is FSYXAHQXVJQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S3/c1-11(2)10-21(17,18)14-6-5-13(12-4-3-8-19-12)20(15,16)9-7-14/h3-4,8,11,13H,5-7,9-10H2,1-2H3.
What are the key properties of 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 351.52 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).