[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C14H15N5O3S2 — CID 91790743

IUPAC[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C14H15N5O3S2/c20-9-10-7-11-8-18(5-2-6-19(11)15-10)24(21,22)13-4-1-3-12-14(13)17-23-16-12/h1,3-4,7,20H,2,5-6,8-9H2
InChIKeyQMFMYTYKISFEKA-UHFFFAOYSA-N
MW365.44 g/mol
LogP0.97
Rot. Bonds3

About [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 91790743) has the molecular formula C14H15N5O3S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID91790743
Molecular FormulaC14H15N5O3S2
Molecular Weight365.44 g/mol
Exact Mass365.06
IUPAC Name[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C14H15N5O3S2/c20-9-10-7-11-8-18(5-2-6-19(11)15-10)24(21,22)13-4-1-3-12-14(13)17-23-16-12/h1,3-4,7,20H,2,5-6,8-9H2
InChIKeyQMFMYTYKISFEKA-UHFFFAOYSA-N
XLogP0.97
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91790425
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
CID 121191286
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977

Frequently Asked Questions

What is the IUPAC name of [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 91790743) is [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is O=S(=O)(c1cccc2nsnc12)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is QMFMYTYKISFEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S2/c20-9-10-7-11-8-18(5-2-6-19(11)15-10)24(21,22)13-4-1-3-12-14(13)17-23-16-12/h1,3-4,7,20H,2,5-6,8-9H2.
What are the key properties of [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 365.44 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 91790743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).