4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide

C14H22N2O3S2 — CID 131960751

IUPAC4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide
SMILESCC1CCSCCN1CCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-12-6-10-20-11-8-16(12)7-9-19-13-2-4-14(5-3-13)21(15,17)18/h2-5,12H,6-11H2,1H3,(H2,15,17,18)
InChIKeyQNJXDGJRPCQEKB-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.54
Rot. Bonds5

About 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide

4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide (PubChem CID 131960751) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide
PubChem CID131960751
Molecular FormulaC14H22N2O3S2
Molecular Weight330.47 g/mol
Exact Mass330.11
IUPAC Name4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide
SMILESCC1CCSCCN1CCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-12-6-10-20-11-8-16(12)7-9-19-13-2-4-14(5-3-13)21(15,17)18/h2-5,12H,6-11H2,1H3,(H2,15,17,18)
InChIKeyQNJXDGJRPCQEKB-UHFFFAOYSA-N
XLogP1.54
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide (CID 131960751) is 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide is CC1CCSCCN1CCOc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide?
The InChIKey is QNJXDGJRPCQEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-12-6-10-20-11-8-16(12)7-9-19-13-2-4-14(5-3-13)21(15,17)18/h2-5,12H,6-11H2,1H3,(H2,15,17,18).
What are the key properties of 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide?
4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide has a molecular weight of 330.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide is sourced from PubChem (CID 131960751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).