N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C19H21N3O4S2 — CID 55699860

IUPACN-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCC(NC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1NS(C)(=O)=O
InChIInChI=1S/C19H21N3O4S2/c1-12(13-7-3-4-8-14(13)22-28(2,25)26)20-18(23)11-17-19(24)21-15-9-5-6-10-16(15)27-17/h3-10,12,17,22H,11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCBCLRMMEIWYPMS-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.74
Rot. Bonds6

About N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55699860) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55699860
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCC(NC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1NS(C)(=O)=O
InChIInChI=1S/C19H21N3O4S2/c1-12(13-7-3-4-8-14(13)22-28(2,25)26)20-18(23)11-17-19(24)21-15-9-5-6-10-16(15)27-17/h3-10,12,17,22H,11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCBCLRMMEIWYPMS-UHFFFAOYSA-N
XLogP2.74
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9232458
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9481930
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751407
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7609144
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 52510370
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55699860) is N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is CC(NC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1NS(C)(=O)=O.
What is the InChIKey of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is CBCLRMMEIWYPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-12(13-7-3-4-8-14(13)22-28(2,25)26)20-18(23)11-17-19(24)21-15-9-5-6-10-16(15)27-17/h3-10,12,17,22H,11H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55699860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).