butyl 3-(2-aminoethylsulfamoylamino)benzoate

C13H21N3O4S — CID 84761011

IUPACbutyl 3-(2-aminoethylsulfamoylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NS(=O)(=O)NCCN)c1
InChIInChI=1S/C13H21N3O4S/c1-2-3-9-20-13(17)11-5-4-6-12(10-11)16-21(18,19)15-8-7-14/h4-6,10,15-16H,2-3,7-9,14H2,1H3
InChIKeyDFEPAHCRGODGCQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.85
Rot. Bonds9

About butyl 3-(2-aminoethylsulfamoylamino)benzoate

butyl 3-(2-aminoethylsulfamoylamino)benzoate (PubChem CID 84761011) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is butyl 3-(2-aminoethylsulfamoylamino)benzoate.

Molecular Properties

Compound Namebutyl 3-(2-aminoethylsulfamoylamino)benzoate
PubChem CID84761011
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Namebutyl 3-(2-aminoethylsulfamoylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NS(=O)(=O)NCCN)c1
InChIInChI=1S/C13H21N3O4S/c1-2-3-9-20-13(17)11-5-4-6-12(10-11)16-21(18,19)15-8-7-14/h4-6,10,15-16H,2-3,7-9,14H2,1H3
InChIKeyDFEPAHCRGODGCQ-UHFFFAOYSA-N
XLogP0.85
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(2-aminoethylsulfamoylamino)benzoate
CID 84761012
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
heptyl 3-chlorosulfonylbenzoate
CID 65374308

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-aminoethylsulfamoylamino)benzoate?
The IUPAC name of butyl 3-(2-aminoethylsulfamoylamino)benzoate (CID 84761011) is butyl 3-(2-aminoethylsulfamoylamino)benzoate.
What is the SMILES notation for butyl 3-(2-aminoethylsulfamoylamino)benzoate?
The canonical SMILES for butyl 3-(2-aminoethylsulfamoylamino)benzoate is CCCCOC(=O)c1cccc(NS(=O)(=O)NCCN)c1.
What is the InChIKey of butyl 3-(2-aminoethylsulfamoylamino)benzoate?
The InChIKey is DFEPAHCRGODGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-2-3-9-20-13(17)11-5-4-6-12(10-11)16-21(18,19)15-8-7-14/h4-6,10,15-16H,2-3,7-9,14H2,1H3.
What are the key properties of butyl 3-(2-aminoethylsulfamoylamino)benzoate?
butyl 3-(2-aminoethylsulfamoylamino)benzoate has a molecular weight of 315.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-aminoethylsulfamoylamino)benzoate is sourced from PubChem (CID 84761011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).