N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide

C20H28N2O4S2 — CID 20911788

IUPACN-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
SMILESCC(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H28N2O4S2/c1-14(11-19(23)21-15-7-5-3-2-4-6-8-15)28(25,26)16-9-10-18-17(12-16)22-20(24)13-27-18/h9-10,12,14-15H,2-8,11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyBRWWGAYFXYARRZ-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.51
Rot. Bonds5

About N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide

N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide (PubChem CID 20911788) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
PubChem CID20911788
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC NameN-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
SMILESCC(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H28N2O4S2/c1-14(11-19(23)21-15-7-5-3-2-4-6-8-15)28(25,26)16-9-10-18-17(12-16)22-20(24)13-27-18/h9-10,12,14-15H,2-8,11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyBRWWGAYFXYARRZ-UHFFFAOYSA-N
XLogP3.51
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276291
(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089952
N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20923258
N-cyclohexyl-N-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276292
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459449
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
CID 126459303
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
CID 20927802
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122148
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 24791934

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide?
The IUPAC name of N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide (CID 20911788) is N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide.
What is the SMILES notation for N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide?
The canonical SMILES for N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide is CC(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide?
The InChIKey is BRWWGAYFXYARRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-14(11-19(23)21-15-7-5-3-2-4-6-8-15)28(25,26)16-9-10-18-17(12-16)22-20(24)13-27-18/h9-10,12,14-15H,2-8,11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide?
N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide has a molecular weight of 424.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide is sourced from PubChem (CID 20911788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).