[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C19H26N2O7S2 — CID 16563833

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H26N2O7S2/c1-29(24,25)20-15-6-4-5-14(11-15)19(23)28-12-18(22)21(16-7-2-3-8-16)17-9-10-30(26,27)13-17/h4-6,11,16-17,20H,2-3,7-10,12-13H2,1H3
InChIKeyHGVDTOJYQXMUFM-UHFFFAOYSA-N
MW458.56 g/mol
LogP1.17
Rot. Bonds7

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 16563833) has the molecular formula C19H26N2O7S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID16563833
Molecular FormulaC19H26N2O7S2
Molecular Weight458.56 g/mol
Exact Mass458.12
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H26N2O7S2/c1-29(24,25)20-15-6-4-5-14(11-15)19(23)28-12-18(22)21(16-7-2-3-8-16)17-9-10-30(26,27)13-17/h4-6,11,16-17,20H,2-3,7-10,12-13H2,1H3
InChIKeyHGVDTOJYQXMUFM-UHFFFAOYSA-N
XLogP1.17
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543130
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 25348410
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694442

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 16563833) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is HGVDTOJYQXMUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S2/c1-29(24,25)20-15-6-4-5-14(11-15)19(23)28-12-18(22)21(16-7-2-3-8-16)17-9-10-30(26,27)13-17/h4-6,11,16-17,20H,2-3,7-10,12-13H2,1H3.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 458.56 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16563833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).