2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid

C12H16BrNO5S — CID 60829123

IUPAC2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H16BrNO5S/c1-8(2)14(7-12(15)16)20(17,18)11-6-9(13)4-5-10(11)19-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyAICXIDGALMHSBQ-UHFFFAOYSA-N
MW366.23 g/mol
LogP1.94
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid

2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 60829123) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
PubChem CID60829123
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H16BrNO5S/c1-8(2)14(7-12(15)16)20(17,18)11-6-9(13)4-5-10(11)19-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyAICXIDGALMHSBQ-UHFFFAOYSA-N
XLogP1.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829815
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
5-bromo-2-methoxy-N-propan-2-yl-N-propylbenzenesulfonamide
CID 54922238
5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61059880
2-[(5-bromo-2-methoxyphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 60827550
2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072121
5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide
CID 167978214
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62818536
5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356114
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 15590963
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid (CID 60829123) is 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid is COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is AICXIDGALMHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-8(2)14(7-12(15)16)20(17,18)11-6-9(13)4-5-10(11)19-3/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 366.23 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60829123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).