ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate

C14H19BrN2O4S — CID 119987029

IUPACethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(CN)C2CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O4S/c1-2-21-14(18)10-5-6-13(11(15)7-10)22(19,20)17-12(8-16)9-3-4-9/h5-7,9,12,17H,2-4,8,16H2,1H3
InChIKeyKMUWPOKAFPQNFA-UHFFFAOYSA-N
MW391.29 g/mol
LogP1.64
Rot. Bonds7

About ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate

ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate (PubChem CID 119987029) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
PubChem CID119987029
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Nameethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(CN)C2CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O4S/c1-2-21-14(18)10-5-6-13(11(15)7-10)22(19,20)17-12(8-16)9-3-4-9/h5-7,9,12,17H,2-4,8,16H2,1H3
InChIKeyKMUWPOKAFPQNFA-UHFFFAOYSA-N
XLogP1.64
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-amino-1-cyclopentylethyl)sulfamoyl]-3-methylbenzoate;hydrochloride
CID 120585033
methyl 3-[(2-amino-1-cyclopentylethyl)sulfamoyl]-4-methylbenzoate
CID 120584848
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
N-(2-amino-1-cyclopropylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 119986704
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
methyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 65188352
N-(2-amino-1-cyclopropylethyl)-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 119986703
N-(2-amino-1-cyclopropylethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527910
N-(2-amino-1-cyclopropylethyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119986669
ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
CID 55573067
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate
CID 55573442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate?
The IUPAC name of ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate (CID 119987029) is ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate is CCOC(=O)c1ccc(S(=O)(=O)NC(CN)C2CC2)c(Br)c1.
What is the InChIKey of ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate?
The InChIKey is KMUWPOKAFPQNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-2-21-14(18)10-5-6-13(11(15)7-10)22(19,20)17-12(8-16)9-3-4-9/h5-7,9,12,17H,2-4,8,16H2,1H3.
What are the key properties of ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate?
ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate has a molecular weight of 391.29 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate is sourced from PubChem (CID 119987029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).