N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide

C18H28N2O5S2 — CID 24981760

IUPACN-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H28N2O5S2/c1-14(2)11-20(16-9-10-26(22,23)13-16)18(21)12-19(4)27(24,25)17-7-5-15(3)6-8-17/h5-8,14,16H,9-13H2,1-4H3
InChIKeyPMAYHBJQXOMXDQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.29
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide (PubChem CID 24981760) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
PubChem CID24981760
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H28N2O5S2/c1-14(2)11-20(16-9-10-26(22,23)13-16)18(21)12-19(4)27(24,25)17-7-5-15(3)6-8-17/h5-8,14,16H,9-13H2,1-4H3
InChIKeyPMAYHBJQXOMXDQ-UHFFFAOYSA-N
XLogP1.29
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 24818384
2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588295
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 42913629
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 40820753
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide
CID 94820526
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 42884758
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880830
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
CID 55358415

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide (CID 24981760) is N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide?
The InChIKey is PMAYHBJQXOMXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-14(2)11-20(16-9-10-26(22,23)13-16)18(21)12-19(4)27(24,25)17-7-5-15(3)6-8-17/h5-8,14,16H,9-13H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 24981760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).