4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane

C13H19NO2S2 — CID 86992431

IUPAC4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCCSCC2)c(C)c1
InChIInChI=1S/C13H19NO2S2/c1-11-4-5-13(12(2)10-11)18(15,16)14-6-3-8-17-9-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyILOKEEJPWOGVMX-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.43
Rot. Bonds2

About 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane

4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 86992431) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
PubChem CID86992431
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCCSCC2)c(C)c1
InChIInChI=1S/C13H19NO2S2/c1-11-4-5-13(12(2)10-11)18(15,16)14-6-3-8-17-9-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyILOKEEJPWOGVMX-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419116
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 80675434
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
3-(2,4-dimethylphenyl)sulfonyl-1,3-oxazolidine
CID 110740045

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane (CID 86992431) is 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane is Cc1ccc(S(=O)(=O)N2CCCSCC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is ILOKEEJPWOGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-11-4-5-13(12(2)10-11)18(15,16)14-6-3-8-17-9-7-14/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 285.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 86992431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).