3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide

C18H27N3O6S2 — CID 56580733

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C18H27N3O6S2/c1-13-4-5-14(2)16(12-13)29(26,27)19-7-6-17(22)20-15(3)18(23)21-8-10-28(24,25)11-9-21/h4-5,12,15,19H,6-11H2,1-3H3,(H,20,22)
InChIKeyBKJDZJIPAXJFAG-UHFFFAOYSA-N
MW445.56 g/mol
LogP-0.27
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 56580733) has the molecular formula C18H27N3O6S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide
PubChem CID56580733
Molecular FormulaC18H27N3O6S2
Molecular Weight445.56 g/mol
Exact Mass445.13
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C18H27N3O6S2/c1-13-4-5-14(2)16(12-13)29(26,27)19-7-6-17(22)20-15(3)18(23)21-8-10-28(24,25)11-9-21/h4-5,12,15,19H,6-11H2,1-3H3,(H,20,22)
InChIKeyBKJDZJIPAXJFAG-UHFFFAOYSA-N
XLogP-0.27
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134017400
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]propanamide
CID 55893631
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 27864416
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 27864417
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 24637071
N-[(2,4-dimethylphenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 46587654
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 38503560
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)propanamide
CID 78768108
N-[3-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 24641233
N-[1-(2,5-dimethylphenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 56826086
3-[(2,5-dimethylphenyl)sulfonylamino]-N,N-diethylpropanamide
CID 30482009

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide (CID 56580733) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is BKJDZJIPAXJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S2/c1-13-4-5-14(2)16(12-13)29(26,27)19-7-6-17(22)20-15(3)18(23)21-8-10-28(24,25)11-9-21/h4-5,12,15,19H,6-11H2,1-3H3,(H,20,22).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 445.56 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 56580733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).