N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide

C26H37N3O4S2 — CID 121429486

IUPACN-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide
SMILES[H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)(=O)N(CC(C)C)c3ccc(CC)cc3)ccc21
InChIInChI=1S/C26H37N3O4S2/c1-4-21-5-7-23(8-6-21)29(18-20(2)3)35(31,32)24-9-10-26-25(17-24)28(13-16-34(26,27)30)19-22-11-14-33-15-12-22/h5-10,17,20,22,27H,4,11-16,18-19H2,1-3H3
InChIKeyGGFJINPRVUPKIH-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.75
Rot. Bonds8

About N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide

N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide (PubChem CID 121429486) has the molecular formula C26H37N3O4S2 and a molecular weight of 519.73 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide
PubChem CID121429486
Molecular FormulaC26H37N3O4S2
Molecular Weight519.73 g/mol
Exact Mass519.22
IUPAC NameN-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide
SMILES[H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)(=O)N(CC(C)C)c3ccc(CC)cc3)ccc21
InChIInChI=1S/C26H37N3O4S2/c1-4-21-5-7-23(8-6-21)29(18-20(2)3)35(31,32)24-9-10-26-25(17-24)28(13-16-34(26,27)30)19-22-11-14-33-15-12-22/h5-10,17,20,22,27H,4,11-16,18-19H2,1-3H3
InChIKeyGGFJINPRVUPKIH-UHFFFAOYSA-N
XLogP4.75
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide (CID 121429486) is N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide is [H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)(=O)N(CC(C)C)c3ccc(CC)cc3)ccc21.
What is the InChIKey of N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?
The InChIKey is GGFJINPRVUPKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S2/c1-4-21-5-7-23(8-6-21)29(18-20(2)3)35(31,32)24-9-10-26-25(17-24)28(13-16-34(26,27)30)19-22-11-14-33-15-12-22/h5-10,17,20,22,27H,4,11-16,18-19H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?
N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide has a molecular weight of 519.73 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 121429486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).