7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane

C24H25NO2S2 — CID 121163765

IUPAC7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCS1
InChIInChI=1S/C24H25NO2S2/c1-19-7-5-6-10-23(19)24-15-16-25(17-18-28-24)29(26,27)22-13-11-21(12-14-22)20-8-3-2-4-9-20/h2-14,24H,15-18H2,1H3
InChIKeyFHTLQAJTAHFVAZ-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.53
Rot. Bonds4

About 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane

7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 121163765) has the molecular formula C24H25NO2S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
PubChem CID121163765
Molecular FormulaC24H25NO2S2
Molecular Weight423.60 g/mol
Exact Mass423.13
IUPAC Name7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCS1
InChIInChI=1S/C24H25NO2S2/c1-19-7-5-6-10-23(19)24-15-16-25(17-18-28-24)29(26,27)22-13-11-21(12-14-22)20-8-3-2-4-9-20/h2-14,24H,15-18H2,1H3
InChIKeyFHTLQAJTAHFVAZ-UHFFFAOYSA-N
XLogP5.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
CID 90631498
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631515
4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
CID 90631518
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
CID 90631545
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane (CID 121163765) is 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane is Cc1ccccc1C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCS1.
What is the InChIKey of 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is FHTLQAJTAHFVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S2/c1-19-7-5-6-10-23(19)24-15-16-25(17-18-28-24)29(26,27)22-13-11-21(12-14-22)20-8-3-2-4-9-20/h2-14,24H,15-18H2,1H3.
What are the key properties of 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane?
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 423.60 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 121163765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).