2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one

C21H30N4O4S2 — CID 53106058

IUPAC2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C(=O)N2CCCCCC2)S3)CC1
InChIInChI=1S/C21H30N4O4S2/c1-2-23-11-13-25(14-12-23)31(28,29)16-7-8-18-17(15-16)22-20(26)19(30-18)21(27)24-9-5-3-4-6-10-24/h7-8,15,19H,2-6,9-14H2,1H3,(H,22,26)
InChIKeyKRSBWHPICTWIKK-UHFFFAOYSA-N
MW466.63 g/mol
LogP1.83
Rot. Bonds4

About 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one

2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 53106058) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID53106058
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Name2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C(=O)N2CCCCCC2)S3)CC1
InChIInChI=1S/C21H30N4O4S2/c1-2-23-11-13-25(14-12-23)31(28,29)16-7-8-18-17(15-16)22-20(26)19(30-18)21(27)24-9-5-3-4-6-10-24/h7-8,15,19H,2-6,9-14H2,1H3,(H,22,26)
InChIKeyKRSBWHPICTWIKK-UHFFFAOYSA-N
XLogP1.83
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-(morpholine-4-carbonyl)-6-morpholin-4-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 95085156
(2R)-2-(azepane-1-carbonyl)-N-benzyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085175
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)-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-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
(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
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one (CID 53106058) is 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one is CCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C(=O)N2CCCCCC2)S3)CC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is KRSBWHPICTWIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-2-23-11-13-25(14-12-23)31(28,29)16-7-8-18-17(15-16)22-20(26)19(30-18)21(27)24-9-5-3-4-6-10-24/h7-8,15,19H,2-6,9-14H2,1H3,(H,22,26).
What are the key properties of 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 466.63 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 53106058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).