2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid

C12H12BrNO5S — CID 120687639

IUPAC2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H12BrNO5S/c13-8-3-7(4-9-11(8)19-6-18-9)12(17)14-1-2-20-5-10(15)16/h3-4H,1-2,5-6H2,(H,14,17)(H,15,16)
InChIKeyREOQJVAKORAFIU-UHFFFAOYSA-N
MW362.20 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120687639) has the molecular formula C12H12BrNO5S and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120687639
Molecular FormulaC12H12BrNO5S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Name2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H12BrNO5S/c13-8-3-7(4-9-11(8)19-6-18-9)12(17)14-1-2-20-5-10(15)16/h3-4H,1-2,5-6H2,(H,14,17)(H,15,16)
InChIKeyREOQJVAKORAFIU-UHFFFAOYSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
CID 120686827
7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119537484
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 119463931
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119588303
N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119617085
7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 120602219
2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242457

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid (CID 120687639) is 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is REOQJVAKORAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5S/c13-8-3-7(4-9-11(8)19-6-18-9)12(17)14-1-2-20-5-10(15)16/h3-4H,1-2,5-6H2,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 362.20 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120687639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).