4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C19H19NO4S3 — CID 121191730

IUPAC4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3ccccc23)CCC1c1cccs1
InChIInChI=1S/C19H19NO4S3/c21-26(22)14-12-20(11-10-19(26)17-8-4-13-25-17)27(23,24)18-9-3-6-15-5-1-2-7-16(15)18/h1-9,13,19H,10-12,14H2
InChIKeyIOTBNNLURCUWOC-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.45
Rot. Bonds3

About 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191730) has the molecular formula C19H19NO4S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191730
Molecular FormulaC19H19NO4S3
Molecular Weight421.57 g/mol
Exact Mass421.05
IUPAC Name4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3ccccc23)CCC1c1cccs1
InChIInChI=1S/C19H19NO4S3/c21-26(22)14-12-20(11-10-19(26)17-8-4-13-25-17)27(23,24)18-9-3-6-15-5-1-2-7-16(15)18/h1-9,13,19H,10-12,14H2
InChIKeyIOTBNNLURCUWOC-UHFFFAOYSA-N
XLogP3.45
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-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

4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
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-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265
4-(benzenesulfonyl)-1-naphthalen-1-ylsulfonylpiperidine
CID 90589478

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191730) is 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2cccc3ccccc23)CCC1c1cccs1.
What is the InChIKey of 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is IOTBNNLURCUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S3/c21-26(22)14-12-20(11-10-19(26)17-8-4-13-25-17)27(23,24)18-9-3-6-15-5-1-2-7-16(15)18/h1-9,13,19H,10-12,14H2.
What are the key properties of 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 421.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).