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

C21H22ClN3O4S2 — CID 53106067

IUPAC2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2SC1C(=O)N1CCCCCC1
InChIInChI=1S/C21H22ClN3O4S2/c22-15-7-3-4-8-16(15)24-31(28,29)14-9-10-18-17(13-14)23-20(26)19(30-18)21(27)25-11-5-1-2-6-12-25/h3-4,7-10,13,19,24H,1-2,5-6,11-12H2,(H,23,26)
InChIKeyCLVMWZRRRHHXKD-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.96
Rot. Bonds4

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

2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 53106067) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID53106067
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2SC1C(=O)N1CCCCCC1
InChIInChI=1S/C21H22ClN3O4S2/c22-15-7-3-4-8-16(15)24-31(28,29)14-9-10-18-17(13-14)23-20(26)19(30-18)21(27)25-11-5-1-2-6-12-25/h3-4,7-10,13,19,24H,1-2,5-6,11-12H2,(H,23,26)
InChIKeyCLVMWZRRRHHXKD-UHFFFAOYSA-N
XLogP3.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.96
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
(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
N-(4-chloro-2-methylphenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 53010201
(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
(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085134
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95084946
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041
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 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 53106067) is 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is O=C1Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2SC1C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is CLVMWZRRRHHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c22-15-7-3-4-8-16(15)24-31(28,29)14-9-10-18-17(13-14)23-20(26)19(30-18)21(27)25-11-5-1-2-6-12-25/h3-4,7-10,13,19,24H,1-2,5-6,11-12H2,(H,23,26).
What are the key properties of 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 480.01 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(2-chlorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 53106067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).