(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C20H20ClN3O5S2 — CID 95085134

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2S[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C20H20ClN3O5S2/c21-15-4-2-1-3-13(15)12-22-31(27,28)14-5-6-17-16(11-14)23-19(25)18(30-17)20(26)24-7-9-29-10-8-24/h1-6,11,18,22H,7-10,12H2,(H,23,25)/t18-/m0/s1
InChIKeyPEGWTHNCQNHBGH-SFHVURJKSA-N
MW481.98 g/mol
LogP2.09
Rot. Bonds5

About (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085134) has the molecular formula C20H20ClN3O5S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085134
Molecular FormulaC20H20ClN3O5S2
Molecular Weight481.98 g/mol
Exact Mass481.05
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2S[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C20H20ClN3O5S2/c21-15-4-2-1-3-13(15)12-22-31(27,28)14-5-6-17-16(11-14)23-19(25)18(30-17)20(26)24-7-9-29-10-8-24/h1-6,11,18,22H,7-10,12H2,(H,23,25)/t18-/m0/s1
InChIKeyPEGWTHNCQNHBGH-SFHVURJKSA-N
XLogP2.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-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

Related Compounds

(2S)-N-[(4-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085136
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
(2S)-2-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 95085156
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084946
(2R)-N-(3,4-difluorophenyl)-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085149
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
(2R)-N-(3-chloro-4-fluorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084993
N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944979
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085134) is (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is O=C1Nc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2S[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is PEGWTHNCQNHBGH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClN3O5S2/c21-15-4-2-1-3-13(15)12-22-31(27,28)14-5-6-17-16(11-14)23-19(25)18(30-17)20(26)24-7-9-29-10-8-24/h1-6,11,18,22H,7-10,12H2,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 481.98 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).