N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide

C26H36N2O4S2 — CID 121429411

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)N(CC2CCOCC2)CCS3=O)cc1
InChIInChI=1S/C26H36N2O4S2/c1-4-21-5-7-23(8-6-21)28(18-20(2)3)34(30,31)24-9-10-26-25(17-24)27(13-16-33(26)29)19-22-11-14-32-15-12-22/h5-10,17,20,22H,4,11-16,18-19H2,1-3H3
InChIKeyWWHMLBFMXQZYPG-UHFFFAOYSA-N
MW504.72 g/mol
LogP4.45
Rot. Bonds8

About N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide (PubChem CID 121429411) has the molecular formula C26H36N2O4S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide
PubChem CID121429411
Molecular FormulaC26H36N2O4S2
Molecular Weight504.72 g/mol
Exact Mass504.21
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)N(CC2CCOCC2)CCS3=O)cc1
InChIInChI=1S/C26H36N2O4S2/c1-4-21-5-7-23(8-6-21)28(18-20(2)3)34(30,31)24-9-10-26-25(17-24)27(13-16-33(26)29)19-22-11-14-32-15-12-22/h5-10,17,20,22H,4,11-16,18-19H2,1-3H3
InChIKeyWWHMLBFMXQZYPG-UHFFFAOYSA-N
XLogP4.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide 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 N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide (CID 121429411) is N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)N(CC2CCOCC2)CCS3=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide?
The InChIKey is WWHMLBFMXQZYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S2/c1-4-21-5-7-23(8-6-21)28(18-20(2)3)34(30,31)24-9-10-26-25(17-24)27(13-16-33(26)29)19-22-11-14-32-15-12-22/h5-10,17,20,22H,4,11-16,18-19H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide has a molecular weight of 504.72 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 121429411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).