(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid

C13H12BrNO4S2 — CID 103862420

IUPAC(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid
SMILESCc1sc(Br)cc1S(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H12BrNO4S2/c1-8-10(7-11(14)20-8)21(18,19)15-12(13(16)17)9-5-3-2-4-6-9/h2-7,12,15H,1H3,(H,16,17)/t12-/m0/s1
InChIKeyYPGNMNZGMGDRFD-LBPRGKRZSA-N
MW390.28 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid

(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid (PubChem CID 103862420) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid
PubChem CID103862420
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid
SMILESCc1sc(Br)cc1S(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H12BrNO4S2/c1-8-10(7-11(14)20-8)21(18,19)15-12(13(16)17)9-5-3-2-4-6-9/h2-7,12,15H,1H3,(H,16,17)/t12-/m0/s1
InChIKeyYPGNMNZGMGDRFD-LBPRGKRZSA-N
XLogP2.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 28881338
2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 43089617
5-bromo-N-(2-bromo-2-phenylethyl)-2-methylthiophene-3-sulfonamide
CID 114295520
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906673
2-[(2,5-dichlorophenyl)sulfonylamino]-2-phenylacetic acid
CID 71563429
2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-N-tert-butylpropanamide
CID 115690344
5-bromo-N-[(2-hydroxyphenyl)methyl]-2-methylthiophene-3-sulfonamide
CID 115753828
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
2-[(2,5-dimethoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 86776629
(2R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]-2-phenylacetic acid
CID 122069465
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
CID 3675533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid (CID 103862420) is (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid is Cc1sc(Br)cc1S(=O)(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid?
The InChIKey is YPGNMNZGMGDRFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-8-10(7-11(14)20-8)21(18,19)15-12(13(16)17)9-5-3-2-4-6-9/h2-7,12,15H,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid?
(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid has a molecular weight of 390.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 103862420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).