2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide

C15H22ClNO5S — CID 18759879

IUPAC2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1C(OC)(OC)CN(CCCCCl)S2(=O)=O
InChIInChI=1S/C15H22ClNO5S/c1-20-12-7-6-8-13-14(12)15(21-2,22-3)11-17(23(13,18)19)10-5-4-9-16/h6-8H,4-5,9-11H2,1-3H3
InChIKeyRIYJQPQVRQSKAA-UHFFFAOYSA-N
MW363.86 g/mol
LogP2.16
Rot. Bonds7

About 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide

2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide (PubChem CID 18759879) has the molecular formula C15H22ClNO5S and a molecular weight of 363.86 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
PubChem CID18759879
Molecular FormulaC15H22ClNO5S
Molecular Weight363.86 g/mol
Exact Mass363.09
IUPAC Name2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1C(OC)(OC)CN(CCCCCl)S2(=O)=O
InChIInChI=1S/C15H22ClNO5S/c1-20-12-7-6-8-13-14(12)15(21-2,22-3)11-17(23(13,18)19)10-5-4-9-16/h6-8H,4-5,9-11H2,1-3H3
InChIKeyRIYJQPQVRQSKAA-UHFFFAOYSA-N
XLogP2.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide (CID 18759879) is 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide is COc1cccc2c1C(OC)(OC)CN(CCCCCl)S2(=O)=O.
What is the InChIKey of 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide?
The InChIKey is RIYJQPQVRQSKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO5S/c1-20-12-7-6-8-13-14(12)15(21-2,22-3)11-17(23(13,18)19)10-5-4-9-16/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide?
2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide has a molecular weight of 363.86 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 18759879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).