4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane

C17H17Cl2NO2S2 — CID 90629650

IUPAC4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H17Cl2NO2S2/c18-14-6-7-15(19)17(12-14)24(21,22)20-9-8-16(23-11-10-20)13-4-2-1-3-5-13/h1-7,12,16H,8-11H2
InChIKeyJUKWSLUSKYUXSO-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.86
Rot. Bonds3

About 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane

4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane (PubChem CID 90629650) has the molecular formula C17H17Cl2NO2S2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
PubChem CID90629650
Molecular FormulaC17H17Cl2NO2S2
Molecular Weight402.37 g/mol
Exact Mass401.01
IUPAC Name4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H17Cl2NO2S2/c18-14-6-7-15(19)17(12-14)24(21,22)20-9-8-16(23-11-10-20)13-4-2-1-3-5-13/h1-7,12,16H,8-11H2
InChIKeyJUKWSLUSKYUXSO-UHFFFAOYSA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
1-(2,5-dichlorophenyl)sulfonyl-3-phenylpyrrolidine
CID 2859681
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane (CID 90629650) is 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane is O=S(=O)(c1cc(Cl)ccc1Cl)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The InChIKey is JUKWSLUSKYUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2S2/c18-14-6-7-15(19)17(12-14)24(21,22)20-9-8-16(23-11-10-20)13-4-2-1-3-5-13/h1-7,12,16H,8-11H2.
What are the key properties of 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane has a molecular weight of 402.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 90629650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).