2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide

C21H27N3O5S2 — CID 56513297

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide
SMILESCC(NC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H27N3O5S2/c1-16(18-9-6-10-19(15-18)23-30(2,26)27)22-21(25)20(17-7-4-3-5-8-17)24-11-13-31(28,29)14-12-24/h3-10,15-16,20,23H,11-14H2,1-2H3,(H,22,25)
InChIKeyDMSBGKWEINZVJJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.71
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide (PubChem CID 56513297) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide
PubChem CID56513297
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide
SMILESCC(NC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H27N3O5S2/c1-16(18-9-6-10-19(15-18)23-30(2,26)27)22-21(25)20(17-7-4-3-5-8-17)24-11-13-31(28,29)14-12-24/h3-10,15-16,20,23H,11-14H2,1-2H3,(H,22,25)
InChIKeyDMSBGKWEINZVJJ-UHFFFAOYSA-N
XLogP1.71
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 56515692
N-[1-[3-(methanesulfonamido)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 71939059
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
CID 100733908
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
1-ethyl-3-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 94196351
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide
CID 56504946
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(1-imidazol-1-ylpropan-2-yl)-2-phenylacetamide
CID 56540457
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide
CID 56505958
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylmethoxyacetamide
CID 60512770
N-[3-(1-phenylethylamino)phenyl]methanesulfonamide
CID 43208081

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide (CID 56513297) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide is CC(NC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide?
The InChIKey is DMSBGKWEINZVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-16(18-9-6-10-19(15-18)23-30(2,26)27)22-21(25)20(17-7-4-3-5-8-17)24-11-13-31(28,29)14-12-24/h3-10,15-16,20,23H,11-14H2,1-2H3,(H,22,25).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide has a molecular weight of 465.60 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 56513297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).