N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide

C19H27N3O6S2 — CID 4846366

IUPACN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H27N3O6S2/c1-2-21(13-18(23)20-16-9-12-29(25,26)14-16)19(24)15-5-7-17(8-6-15)30(27,28)22-10-3-4-11-22/h5-8,16H,2-4,9-14H2,1H3,(H,20,23)
InChIKeyXKXUJQXYMLAFTB-UHFFFAOYSA-N
MW457.57 g/mol
LogP0.24
Rot. Bonds7

About N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide

N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4846366) has the molecular formula C19H27N3O6S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4846366
Molecular FormulaC19H27N3O6S2
Molecular Weight457.57 g/mol
Exact Mass457.13
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H27N3O6S2/c1-2-21(13-18(23)20-16-9-12-29(25,26)14-16)19(24)15-5-7-17(8-6-15)30(27,28)22-10-3-4-11-22/h5-8,16H,2-4,9-14H2,1H3,(H,20,23)
InChIKeyXKXUJQXYMLAFTB-UHFFFAOYSA-N
XLogP0.24
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41236063
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42909124
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 24979798
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111140462
(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide
CID 40985095
7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 41320670
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55364871
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41144202
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4846366) is N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XKXUJQXYMLAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S2/c1-2-21(13-18(23)20-16-9-12-29(25,26)14-16)19(24)15-5-7-17(8-6-15)30(27,28)22-10-3-4-11-22/h5-8,16H,2-4,9-14H2,1H3,(H,20,23).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 457.57 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4846366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).