butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate

C17H24N2O5S — CID 55365307

IUPACbutyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O5S/c1-2-3-9-24-17(21)13-4-6-14(7-5-13)18-11-16(20)19-15-8-10-25(22,23)12-15/h4-7,15,18H,2-3,8-12H2,1H3,(H,19,20)
InChIKeyMIBAALQHZHHEGW-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.36
Rot. Bonds8

About butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate

butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate (PubChem CID 55365307) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate
PubChem CID55365307
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namebutyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O5S/c1-2-3-9-24-17(21)13-4-6-14(7-5-13)18-11-16(20)19-15-8-10-25(22,23)12-15/h4-7,15,18H,2-3,8-12H2,1H3,(H,19,20)
InChIKeyMIBAALQHZHHEGW-UHFFFAOYSA-N
XLogP1.36
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate
CID 26507517
butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 7223083
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
butyl 4-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 51252606
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 52517818
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate (CID 55365307) is butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate is CCCCOC(=O)c1ccc(NCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate?
The InChIKey is MIBAALQHZHHEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-3-9-24-17(21)13-4-6-14(7-5-13)18-11-16(20)19-15-8-10-25(22,23)12-15/h4-7,15,18H,2-3,8-12H2,1H3,(H,19,20).
What are the key properties of butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate?
butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 55365307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).