(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C15H15N3O4S4 — CID 129357502

IUPAC(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CC[C@H]1c1cccs1
InChIInChI=1S/C15H15N3O4S4/c19-25(20)10-8-18(7-6-13(25)12-4-2-9-23-12)26(21,22)14-5-1-3-11-15(14)17-24-16-11/h1-5,9,13H,6-8,10H2/t13-/m0/s1
InChIKeyRSIAIYRQZYHOEG-ZDUSSCGKSA-N
MW429.57 g/mol
LogP2.30
Rot. Bonds3

About (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 129357502) has the molecular formula C15H15N3O4S4 and a molecular weight of 429.57 g/mol. Its IUPAC name is (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID129357502
Molecular FormulaC15H15N3O4S4
Molecular Weight429.57 g/mol
Exact Mass428.99
IUPAC Name(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CC[C@H]1c1cccs1
InChIInChI=1S/C15H15N3O4S4/c19-25(20)10-8-18(7-6-13(25)12-4-2-9-23-12)26(21,22)14-5-1-3-11-15(14)17-24-16-11/h1-5,9,13H,6-8,10H2/t13-/m0/s1
InChIKeyRSIAIYRQZYHOEG-ZDUSSCGKSA-N
XLogP2.30
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(Pyrrolidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 3245186
3-[(Benzo[c]1,2,5-thiadiazol-4-ylsulfonyl)methylamino]thiolane-1,1-dione
CID 660450
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 3236377
N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2822878
3-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N~1~-(2-thienylmethyl)propanamide
CID 5083233
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 7044443
N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 34159247
N-[(S)-thiophen-2-yl(thiophen-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 129357372
4-(Azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole
CID 893584
1-(1-Azepanyl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-propanone
CID 4103103
N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 6466622
4-(Benzo[c][1,2,5]thiadiazol-4-ylsulfonyl)-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192705

Frequently Asked Questions

What is the IUPAC name of (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 129357502) is (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CC[C@H]1c1cccs1.
What is the InChIKey of (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is RSIAIYRQZYHOEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N3O4S4/c19-25(20)10-8-18(7-6-13(25)12-4-2-9-23-12)26(21,22)14-5-1-3-11-15(14)17-24-16-11/h1-5,9,13H,6-8,10H2/t13-/m0/s1.
What are the key properties of (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 429.57 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 129357502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).