N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide

C20H22N2O4S2 — CID 126459575

IUPACN-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
SMILESCc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)c1C
InChIInChI=1S/C20H22N2O4S2/c1-12-5-4-6-16(14(12)3)21-19(23)9-13(2)28(25,26)15-7-8-17-18(10-15)27-11-20(24)22-17/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyIVQVIIFHFFVIDR-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.54
Rot. Bonds5

About N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide

N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide (PubChem CID 126459575) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
PubChem CID126459575
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC NameN-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
SMILESCc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)c1C
InChIInChI=1S/C20H22N2O4S2/c1-12-5-4-6-16(14(12)3)21-19(23)9-13(2)28(25,26)15-7-8-17-18(10-15)27-11-20(24)22-17/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyIVQVIIFHFFVIDR-UHFFFAOYSA-N
XLogP3.54
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771530
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide
CID 126459303
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(2-methylphenyl)butanamide
CID 126459775
N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 20911788
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
CID 20909855
N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459573
(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089952
N-(2,3-dimethylphenyl)-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 92730645

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide (CID 126459575) is N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide is Cc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
The InChIKey is IVQVIIFHFFVIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-12-5-4-6-16(14(12)3)21-19(23)9-13(2)28(25,26)15-7-8-17-18(10-15)27-11-20(24)22-17/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide?
N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide has a molecular weight of 418.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 126459575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).