(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one

C17H21N3O6S2 — CID 95085156

IUPAC(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(S(=O)(=O)N3CCOCC3)ccc2S[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C17H21N3O6S2/c21-16-15(17(22)19-3-7-25-8-4-19)27-14-2-1-12(11-13(14)18-16)28(23,24)20-5-9-26-10-6-20/h1-2,11,15H,3-10H2,(H,18,21)/t15-/m0/s1
InChIKeySCDYPCJILWSRHP-HNNXBMFYSA-N
MW427.50 g/mol
LogP-0.02
Rot. Bonds3

About (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one

(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 95085156) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID95085156
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC Name(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(S(=O)(=O)N3CCOCC3)ccc2S[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C17H21N3O6S2/c21-16-15(17(22)19-3-7-25-8-4-19)27-14-2-1-12(11-13(14)18-16)28(23,24)20-5-9-26-10-6-20/h1-2,11,15H,3-10H2,(H,18,21)/t15-/m0/s1
InChIKeySCDYPCJILWSRHP-HNNXBMFYSA-N
XLogP-0.02
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3,4-difluorophenyl)-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085149
2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 53106058
(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085134
(2S)-N-[(4-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085136
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one (CID 95085156) is (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(S(=O)(=O)N3CCOCC3)ccc2S[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is SCDYPCJILWSRHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c21-16-15(17(22)19-3-7-25-8-4-19)27-14-2-1-12(11-13(14)18-16)28(23,24)20-5-9-26-10-6-20/h1-2,11,15H,3-10H2,(H,18,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one?
(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 427.50 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 95085156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).