N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C18H25N3O6S2 — CID 5052954

IUPACN-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCOCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C18H25N3O6S2/c1-26-8-2-5-19-17(22)12-21-15-11-14(3-4-16(15)28-13-18(21)23)29(24,25)20-6-9-27-10-7-20/h3-4,11H,2,5-10,12-13H2,1H3,(H,19,22)
InChIKeySJBVHQHDOXAKNN-UHFFFAOYSA-N
MW443.55 g/mol
LogP0.30
Rot. Bonds8

About N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 5052954) has the molecular formula C18H25N3O6S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID5052954
Molecular FormulaC18H25N3O6S2
Molecular Weight443.55 g/mol
Exact Mass443.12
IUPAC NameN-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCOCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C18H25N3O6S2/c1-26-8-2-5-19-17(22)12-21-15-11-14(3-4-16(15)28-13-18(21)23)29(24,25)20-6-9-27-10-7-20/h3-4,11H,2,5-10,12-13H2,1H3,(H,19,22)
InChIKeySJBVHQHDOXAKNN-UHFFFAOYSA-N
XLogP0.30
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 5052954) is N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is COCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is SJBVHQHDOXAKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S2/c1-26-8-2-5-19-17(22)12-21-15-11-14(3-4-16(15)28-13-18(21)23)29(24,25)20-6-9-27-10-7-20/h3-4,11H,2,5-10,12-13H2,1H3,(H,19,22).
What are the key properties of N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 5052954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).