propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate

C20H21NO3S2 — CID 26199145

IUPACpropyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C20H21NO3S2/c1-2-11-24-19(23)15-7-9-17(10-8-15)21-18(22)14-3-5-16(6-4-14)20-25-12-13-26-20/h3-10,20H,2,11-13H2,1H3,(H,21,22)
InChIKeyDHCXYTZPPIYBAC-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.98
Rot. Bonds6

About propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate

propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate (PubChem CID 26199145) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate
PubChem CID26199145
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Namepropyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C20H21NO3S2/c1-2-11-24-19(23)15-7-9-17(10-8-15)21-18(22)14-3-5-16(6-4-14)20-25-12-13-26-20/h3-10,20H,2,11-13H2,1H3,(H,21,22)
InChIKeyDHCXYTZPPIYBAC-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907180
propyl 4-[[4-(acetamidomethyl)benzoyl]amino]benzoate
CID 18195951
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
propyl 4-[(4-propan-2-ylsulfonylbenzoyl)amino]benzoate
CID 55755393
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
propyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 51331436
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate?
The IUPAC name of propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate (CID 26199145) is propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2ccc(C3SCCS3)cc2)cc1.
What is the InChIKey of propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate?
The InChIKey is DHCXYTZPPIYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-2-11-24-19(23)15-7-9-17(10-8-15)21-18(22)14-3-5-16(6-4-14)20-25-12-13-26-20/h3-10,20H,2,11-13H2,1H3,(H,21,22).
What are the key properties of propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate?
propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate has a molecular weight of 387.53 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 26199145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).