3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide

C17H21N3O4S2 — CID 154565868

IUPAC3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C1
InChIInChI=1S/C17H21N3O4S2/c21-25(22)11-8-14(12-25)26(23,24)20-9-6-15-16(7-10-20)18-19-17(15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,19)
InChIKeyKZUVMQCVCLOLCR-UHFFFAOYSA-N
MW395.51 g/mol
LogP0.99
Rot. Bonds3

About 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide

3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide (PubChem CID 154565868) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide
PubChem CID154565868
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C1
InChIInChI=1S/C17H21N3O4S2/c21-25(22)11-8-14(12-25)26(23,24)20-9-6-15-16(7-10-20)18-19-17(15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,19)
InChIKeyKZUVMQCVCLOLCR-UHFFFAOYSA-N
XLogP0.99
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide
CID 154571920
3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 20995140
5-cyclopropylsulfonyl-3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 53185500
N,N-dimethyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-sulfonamide
CID 30852918
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
CID 154569415
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571618
[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol
CID 154570671
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154821382
5-(1,4-dithiepan-6-yl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 29029582
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide (CID 154565868) is 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C1.
What is the InChIKey of 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide?
The InChIKey is KZUVMQCVCLOLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c21-25(22)11-8-14(12-25)26(23,24)20-9-6-15-16(7-10-20)18-19-17(15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,19).
What are the key properties of 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide?
3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide has a molecular weight of 395.51 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide is sourced from PubChem (CID 154565868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).