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

C18H23N3O4S2 — CID 95085247

IUPAC(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NC3CC3)ccc2S[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O4S2/c22-17-16(18(23)21-9-3-1-2-4-10-21)26-15-8-7-13(11-14(15)19-17)27(24,25)20-12-5-6-12/h7-8,11-12,16,20H,1-6,9-10H2,(H,19,22)/t16-/m1/s1
InChIKeyREFORVYQKYLZQC-MRXNPFEDSA-N
MW409.53 g/mol
LogP1.94
Rot. Bonds4

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

(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085247) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085247
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NC3CC3)ccc2S[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O4S2/c22-17-16(18(23)21-9-3-1-2-4-10-21)26-15-8-7-13(11-14(15)19-17)27(24,25)20-12-5-6-12/h7-8,11-12,16,20H,1-6,9-10H2,(H,19,22)/t16-/m1/s1
InChIKeyREFORVYQKYLZQC-MRXNPFEDSA-N
XLogP1.94
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.94
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

(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(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
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
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
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344
2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 53106058
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085247) is (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is O=C1Nc2cc(S(=O)(=O)NC3CC3)ccc2S[C@H]1C(=O)N1CCCCCC1.
What is the InChIKey of (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is REFORVYQKYLZQC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c22-17-16(18(23)21-9-3-1-2-4-10-21)26-15-8-7-13(11-14(15)19-17)27(24,25)20-12-5-6-12/h7-8,11-12,16,20H,1-6,9-10H2,(H,19,22)/t16-/m1/s1.
What are the key properties of (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 409.53 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).