4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane

C19H25NO3S2 — CID 90632505

IUPAC4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCSC(c3ccco3)CC2)cc1
InChIInChI=1S/C19H25NO3S2/c1-19(2,3)15-6-8-16(9-7-15)25(21,22)20-11-10-18(24-14-12-20)17-5-4-13-23-17/h4-9,13,18H,10-12,14H2,1-3H3
InChIKeyVSVWGNCFJBSWRG-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.45
Rot. Bonds3

About 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane

4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane (PubChem CID 90632505) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
PubChem CID90632505
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCSC(c3ccco3)CC2)cc1
InChIInChI=1S/C19H25NO3S2/c1-19(2,3)15-6-8-16(9-7-15)25(21,22)20-11-10-18(24-14-12-20)17-5-4-13-23-17/h4-9,13,18H,10-12,14H2,1-3H3
InChIKeyVSVWGNCFJBSWRG-UHFFFAOYSA-N
XLogP4.45
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
CID 90632498
7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane
CID 90632450
1-(4-tert-butylphenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590714
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
1-(4-tert-butylphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 27167039
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine
CID 68554867

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane (CID 90632505) is 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane is CC(C)(C)c1ccc(S(=O)(=O)N2CCSC(c3ccco3)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The InChIKey is VSVWGNCFJBSWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-19(2,3)15-6-8-16(9-7-15)25(21,22)20-11-10-18(24-14-12-20)17-5-4-13-23-17/h4-9,13,18H,10-12,14H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane has a molecular weight of 379.55 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane is sourced from PubChem (CID 90632505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).