7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

C20H21N3O4S2 — CID 119104382

IUPAC7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CCC1c1ccccc1
InChIInChI=1S/C20H21N3O4S2/c24-28(25)16-15-22(14-11-20(28)17-5-2-1-3-6-17)29(26,27)19-9-7-18(8-10-19)23-13-4-12-21-23/h1-10,12-13,20H,11,14-16H2
InChIKeyZUXKMOJRHLYAIO-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.42
Rot. Bonds4

About 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 119104382) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID119104382
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CCC1c1ccccc1
InChIInChI=1S/C20H21N3O4S2/c24-28(25)16-15-22(14-11-20(28)17-5-2-1-3-6-17)29(26,27)19-9-7-18(8-10-19)23-13-4-12-21-23/h1-10,12-13,20H,11,14-16H2
InChIKeyZUXKMOJRHLYAIO-UHFFFAOYSA-N
XLogP2.42
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
3-pyrazol-1-yl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122339169
2-fluoro-6-[1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]oxypyridine
CID 172893544
5-methoxy-2-[1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 154581921
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
1-(2,5-dimethylphenyl)-4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 20914787
4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192180

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (CID 119104382) is 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CCC1c1ccccc1.
What is the InChIKey of 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZUXKMOJRHLYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c24-28(25)16-15-22(14-11-20(28)17-5-2-1-3-6-17)29(26,27)19-9-7-18(8-10-19)23-13-4-12-21-23/h1-10,12-13,20H,11,14-16H2.
What are the key properties of 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 431.54 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 119104382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).