(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid

C10H12BrNO4S — CID 54991350

IUPAC(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-6-3-4-8(11)5-9(6)17(15,16)12-7(2)10(13)14/h3-5,7,12H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyMXFWROQPASQRAS-SSDOTTSWSA-N
MW322.18 g/mol
LogP1.51
Rot. Bonds4

About (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid

(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 54991350) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
PubChem CID54991350
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-6-3-4-8(11)5-9(6)17(15,16)12-7(2)10(13)14/h3-5,7,12H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyMXFWROQPASQRAS-SSDOTTSWSA-N
XLogP1.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934720
methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate
CID 113219262
(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid
CID 992315
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
2-[(2-amino-5-bromophenyl)sulfonylamino]propanamide
CID 54889044
5-bromo-2-methyl-N-(1-phenylpropyl)benzenesulfonamide
CID 63421088
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 119983067

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid (CID 54991350) is (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(Br)cc1S(=O)(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is MXFWROQPASQRAS-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-6-3-4-8(11)5-9(6)17(15,16)12-7(2)10(13)14/h3-5,7,12H,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid?
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 54991350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).