(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C22H25N3O4S2 — CID 95085332

IUPAC(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C(=O)N2CCCCCC2)S3)c1
InChIInChI=1S/C22H25N3O4S2/c1-15-7-6-8-16(13-15)24-31(28,29)17-9-10-19-18(14-17)23-21(26)20(30-19)22(27)25-11-4-2-3-5-12-25/h6-10,13-14,20,24H,2-5,11-12H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyCBLKAJJOHSQNDR-FQEVSTJZSA-N
MW459.59 g/mol
LogP3.61
Rot. Bonds4

About (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085332) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085332
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C(=O)N2CCCCCC2)S3)c1
InChIInChI=1S/C22H25N3O4S2/c1-15-7-6-8-16(13-15)24-31(28,29)17-9-10-19-18(14-17)23-21(26)20(30-19)22(27)25-11-4-2-3-5-12-25/h6-10,13-14,20,24H,2-5,11-12H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyCBLKAJJOHSQNDR-FQEVSTJZSA-N
XLogP3.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
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
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(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
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085332) is (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C(=O)N2CCCCCC2)S3)c1.
What is the InChIKey of (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is CBLKAJJOHSQNDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15-7-6-8-16(13-15)24-31(28,29)17-9-10-19-18(14-17)23-21(26)20(30-19)22(27)25-11-4-2-3-5-12-25/h6-10,13-14,20,24H,2-5,11-12H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 459.59 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).