(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C22H27N3O4S3 — CID 95085344

IUPAC(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccsc1CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCCCCC1)S2
InChIInChI=1S/C22H27N3O4S3/c1-15-9-13-30-18(15)8-10-23-32(28,29)16-6-7-19-17(14-16)24-21(26)20(31-19)22(27)25-11-4-2-3-5-12-25/h6-7,9,13-14,20,23H,2-5,8,10-12H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyQUWDMRYRJSEXRL-FQEVSTJZSA-N
MW493.68 g/mol
LogP3.39
Rot. Bonds6

About (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085344) has the molecular formula C22H27N3O4S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085344
Molecular FormulaC22H27N3O4S3
Molecular Weight493.68 g/mol
Exact Mass493.12
IUPAC Name(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccsc1CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCCCCC1)S2
InChIInChI=1S/C22H27N3O4S3/c1-15-9-13-30-18(15)8-10-23-32(28,29)16-6-7-19-17(14-16)24-21(26)20(31-19)22(27)25-11-4-2-3-5-12-25/h6-7,9,13-14,20,23H,2-5,8,10-12H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyQUWDMRYRJSEXRL-FQEVSTJZSA-N
XLogP3.39
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106067
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084946
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 53106058

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085344) is (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is Cc1ccsc1CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCCCCC1)S2.
What is the InChIKey of (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is QUWDMRYRJSEXRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O4S3/c1-15-9-13-30-18(15)8-10-23-32(28,29)16-6-7-19-17(14-16)24-21(26)20(31-19)22(27)25-11-4-2-3-5-12-25/h6-7,9,13-14,20,23H,2-5,8,10-12H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 493.68 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).