N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

C21H30N2O4S2 — CID 126459731

IUPACN-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCCC1Sc2cc(S(=O)(=O)CCC(=O)NC3CCCCCCC3)ccc2NC1=O
InChIInChI=1S/C21H30N2O4S2/c1-2-18-21(25)23-17-11-10-16(14-19(17)28-18)29(26,27)13-12-20(24)22-15-8-6-4-3-5-7-9-15/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyRZDYEKWRPHTVKG-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.90
Rot. Bonds6

About N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 126459731) has the molecular formula C21H30N2O4S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID126459731
Molecular FormulaC21H30N2O4S2
Molecular Weight438.62 g/mol
Exact Mass438.16
IUPAC NameN-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCCC1Sc2cc(S(=O)(=O)CCC(=O)NC3CCCCCCC3)ccc2NC1=O
InChIInChI=1S/C21H30N2O4S2/c1-2-18-21(25)23-17-11-10-16(14-19(17)28-18)29(26,27)13-12-20(24)22-15-8-6-4-3-5-7-9-15/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyRZDYEKWRPHTVKG-UHFFFAOYSA-N
XLogP3.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459538
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122148
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
CID 126459383
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 155900658
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902885
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
CID 20902894

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 126459731) is N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is CCC1Sc2cc(S(=O)(=O)CCC(=O)NC3CCCCCCC3)ccc2NC1=O.
What is the InChIKey of N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is RZDYEKWRPHTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S2/c1-2-18-21(25)23-17-11-10-16(14-19(17)28-18)29(26,27)13-12-20(24)22-15-8-6-4-3-5-7-9-15/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 438.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126459731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).