4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide

C19H21N3O4S2 — CID 56560525

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C19H21N3O4S2/c1-28(25,26)21-15-8-6-14(7-9-15)20-18(23)10-11-19(24)22-12-13-27-17-5-3-2-4-16(17)22/h2-9,21H,10-13H2,1H3,(H,20,23)
InChIKeyDZXGVNBIYVQANV-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.92
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide (PubChem CID 56560525) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
PubChem CID56560525
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C19H21N3O4S2/c1-28(25,26)21-15-8-6-14(7-9-15)20-18(23)10-11-19(24)22-12-13-27-17-5-3-2-4-16(17)22/h2-9,21H,10-13H2,1H3,(H,20,23)
InChIKeyDZXGVNBIYVQANV-UHFFFAOYSA-N
XLogP2.92
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56567352
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56562998
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
CID 56567210
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
CID 56562791
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-4-oxobutanamide
CID 56563032
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-oxobutanamide
CID 56562181
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
CID 56559593
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide (CID 56560525) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide is CS(=O)(=O)Nc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide?
The InChIKey is DZXGVNBIYVQANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-28(25,26)21-15-8-6-14(7-9-15)20-18(23)10-11-19(24)22-12-13-27-17-5-3-2-4-16(17)22/h2-9,21H,10-13H2,1H3,(H,20,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide has a molecular weight of 419.53 g/mol, XLogP of 2.92, 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)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide is sourced from PubChem (CID 56560525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).