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

C26H36N2O3S2 — CID 121429413

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)N(CC2CCOCC2)CCS3)cc1
InChIInChI=1S/C26H36N2O3S2/c1-4-21-5-7-23(8-6-21)28(18-20(2)3)33(29,30)24-9-10-26-25(17-24)27(13-16-32-26)19-22-11-14-31-15-12-22/h5-10,17,20,22H,4,11-16,18-19H2,1-3H3
InChIKeyVNEMXVHMBGMWHC-UHFFFAOYSA-N
MW488.72 g/mol
LogP5.44
Rot. Bonds8

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

N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 121429413) has the molecular formula C26H36N2O3S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID121429413
Molecular FormulaC26H36N2O3S2
Molecular Weight488.72 g/mol
Exact Mass488.22
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)N(CC2CCOCC2)CCS3)cc1
InChIInChI=1S/C26H36N2O3S2/c1-4-21-5-7-23(8-6-21)28(18-20(2)3)33(29,30)24-9-10-26-25(17-24)27(13-16-32-26)19-22-11-14-31-15-12-22/h5-10,17,20,22H,4,11-16,18-19H2,1-3H3
InChIKeyVNEMXVHMBGMWHC-UHFFFAOYSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 121429413) is N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)N(CC2CCOCC2)CCS3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is VNEMXVHMBGMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S2/c1-4-21-5-7-23(8-6-21)28(18-20(2)3)33(29,30)24-9-10-26-25(17-24)27(13-16-32-26)19-22-11-14-31-15-12-22/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)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 488.72 g/mol, XLogP of 5.44, 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)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 121429413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).