4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide

C20H23N3O4S2 — CID 56562277

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
SMILESCC(NC(=O)CCC(=O)N1CCSc2ccccc21)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H23N3O4S2/c1-14(15-5-4-6-16(13-15)29(21,26)27)22-19(24)9-10-20(25)23-11-12-28-18-8-3-2-7-17(18)23/h2-8,13-14H,9-12H2,1H3,(H,22,24)(H2,21,26,27)
InChIKeyZNKCRJRVSUCSPV-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.43
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide (PubChem CID 56562277) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
PubChem CID56562277
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
SMILESCC(NC(=O)CCC(=O)N1CCSc2ccccc21)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H23N3O4S2/c1-14(15-5-4-6-16(13-15)29(21,26)27)22-19(24)9-10-20(25)23-11-12-28-18-8-3-2-7-17(18)23/h2-8,13-14H,9-12H2,1H3,(H,22,24)(H2,21,26,27)
InChIKeyZNKCRJRVSUCSPV-UHFFFAOYSA-N
XLogP2.43
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
CID 98767941
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
CID 56566731
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide
CID 56565434
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
CID 56567210
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56560249
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
CID 52521499
3-methyl-N-[1-(3-sulfamoylphenyl)ethyl]pentanamide
CID 114876353
3-(furan-2-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 51213557
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide (CID 56562277) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide is CC(NC(=O)CCC(=O)N1CCSc2ccccc21)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is ZNKCRJRVSUCSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-14(15-5-4-6-16(13-15)29(21,26)27)22-19(24)9-10-20(25)23-11-12-28-18-8-3-2-7-17(18)23/h2-8,13-14H,9-12H2,1H3,(H,22,24)(H2,21,26,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 433.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 56562277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).