[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C18H26N2O7S2 — CID 2999102

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C18H26N2O7S2/c1-12(2)17(20-29(25,26)15-6-4-13(3)5-7-15)18(22)27-10-16(21)19-14-8-9-28(23,24)11-14/h4-7,12,14,17,20H,8-11H2,1-3H3,(H,19,21)
InChIKeyZXYROMNDYCPJKL-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.14
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 2999102) has the molecular formula C18H26N2O7S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID2999102
Molecular FormulaC18H26N2O7S2
Molecular Weight446.55 g/mol
Exact Mass446.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C18H26N2O7S2/c1-12(2)17(20-29(25,26)15-6-4-13(3)5-7-15)18(22)27-10-16(21)19-14-8-9-28(23,24)11-14/h4-7,12,14,17,20H,8-11H2,1-3H3,(H,19,21)
InChIKeyZXYROMNDYCPJKL-UHFFFAOYSA-N
XLogP0.14
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 2999102) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is ZXYROMNDYCPJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S2/c1-12(2)17(20-29(25,26)15-6-4-13(3)5-7-15)18(22)27-10-16(21)19-14-8-9-28(23,24)11-14/h4-7,12,14,17,20H,8-11H2,1-3H3,(H,19,21).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 446.55 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).