N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide

C20H22N2O5S2 — CID 126459303

IUPACN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
SMILESCCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1
InChIInChI=1S/C20H22N2O5S2/c1-3-27-15-6-4-14(5-7-15)21-19(23)10-13(2)29(25,26)16-8-9-17-18(11-16)28-12-20(24)22-17/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBZIJGTDFDBWSQA-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.32
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide

N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide (PubChem CID 126459303) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
PubChem CID126459303
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC NameN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
SMILESCCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1
InChIInChI=1S/C20H22N2O5S2/c1-3-27-15-6-4-14(5-7-15)21-19(23)10-13(2)29(25,26)16-8-9-17-18(11-16)28-12-20(24)22-17/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBZIJGTDFDBWSQA-UHFFFAOYSA-N
XLogP3.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276291
N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 20911788
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
(3S)-N-(3-chloro-4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089995
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
3-(ethylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 62837216
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 14130
N-(4-ethoxyphenyl)-4-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 110344890

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide (CID 126459303) is N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide is CCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
The InChIKey is BZIJGTDFDBWSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-3-27-15-6-4-14(5-7-15)21-19(23)10-13(2)29(25,26)16-8-9-17-18(11-16)28-12-20(24)22-17/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide has a molecular weight of 434.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 126459303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).