7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane

C19H22ClNO2S2 — CID 90629925

IUPAC7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H22ClNO2S2/c1-14-7-8-15(2)19(13-14)25(22,23)21-10-9-18(24-12-11-21)16-5-3-4-6-17(16)20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyDSLLNTCQHYIDQM-UHFFFAOYSA-N
MW395.98 g/mol
LogP4.83
Rot. Bonds3

About 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane

7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 90629925) has the molecular formula C19H22ClNO2S2 and a molecular weight of 395.98 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
PubChem CID90629925
Molecular FormulaC19H22ClNO2S2
Molecular Weight395.98 g/mol
Exact Mass395.08
IUPAC Name7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H22ClNO2S2/c1-14-7-8-15(2)19(13-14)25(22,23)21-10-9-18(24-12-11-21)16-5-3-4-6-17(16)20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyDSLLNTCQHYIDQM-UHFFFAOYSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
CID 90629980
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 99878735
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954
1-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522191
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane (CID 90629925) is 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane is Cc1ccc(C)c(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is DSLLNTCQHYIDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S2/c1-14-7-8-15(2)19(13-14)25(22,23)21-10-9-18(24-12-11-21)16-5-3-4-6-17(16)20/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane?
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 395.98 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90629925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).