2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

C13H18BrNO5S — CID 62034430

IUPAC2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)CC(C)C)cc1Br
InChIInChI=1S/C13H18BrNO5S/c1-9(2)7-15(8-13(16)17)21(18,19)10-4-5-12(20-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyHBWMNQRNESEDQN-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.19
Rot. Bonds7

About 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (PubChem CID 62034430) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
PubChem CID62034430
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)CC(C)C)cc1Br
InChIInChI=1S/C13H18BrNO5S/c1-9(2)7-15(8-13(16)17)21(18,19)10-4-5-12(20-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyHBWMNQRNESEDQN-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62032432
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
2-[(3-amino-4-bromophenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 115328962
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62819415
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256526
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
2-[(3-bromo-4-methoxyphenyl)sulfonyl-propylamino]-N-(2-methoxyphenyl)acetamide
CID 30329804
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 31391904
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (CID 62034430) is 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)CC(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is HBWMNQRNESEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-9(2)7-15(8-13(16)17)21(18,19)10-4-5-12(20-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 380.26 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 62034430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).