7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane

C20H24ClNO2S2 — CID 121163612

IUPAC7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
SMILESCCCc1ccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClNO2S2/c1-2-5-16-8-10-17(11-9-16)26(23,24)22-13-12-20(25-15-14-22)18-6-3-4-7-19(18)21/h3-4,6-11,20H,2,5,12-15H2,1H3
InChIKeyYCNJJPIQOASUQB-UHFFFAOYSA-N
MW410.00 g/mol
LogP5.16
Rot. Bonds5

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

7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 121163612) has the molecular formula C20H24ClNO2S2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
PubChem CID121163612
Molecular FormulaC20H24ClNO2S2
Molecular Weight410.00 g/mol
Exact Mass409.09
IUPAC Name7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
SMILESCCCc1ccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClNO2S2/c1-2-5-16-8-10-17(11-9-16)26(23,24)22-13-12-20(25-15-14-22)18-6-3-4-7-19(18)21/h3-4,6-11,20H,2,5,12-15H2,1H3
InChIKeyYCNJJPIQOASUQB-UHFFFAOYSA-N
XLogP5.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.00
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(benzenesulfonyl)-1-(4-propylphenyl)sulfonylpiperidine
CID 90589463
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
CID 90629980
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
CID 90631498

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane (CID 121163612) is 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane is CCCc1ccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is YCNJJPIQOASUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2S2/c1-2-5-16-8-10-17(11-9-16)26(23,24)22-13-12-20(25-15-14-22)18-6-3-4-7-19(18)21/h3-4,6-11,20H,2,5,12-15H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane?
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 410.00 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 121163612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).