(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid

C9H9BrClNO6S2 — CID 80577574

IUPAC(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O
InChIInChI=1S/C9H9BrClNO6S2/c10-8-4(11)3-7(19-8)20(17,18)12-5(9(15)16)1-2-6(13)14/h3,5,12H,1-2H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeySIEFAYCPOKJLDR-YFKPBYRVSA-N
MW406.66 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid

(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid (PubChem CID 80577574) has the molecular formula C9H9BrClNO6S2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
PubChem CID80577574
Molecular FormulaC9H9BrClNO6S2
Molecular Weight406.66 g/mol
Exact Mass404.87
IUPAC Name(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O
InChIInChI=1S/C9H9BrClNO6S2/c10-8-4(11)3-7(19-8)20(17,18)12-5(9(15)16)1-2-6(13)14/h3,5,12H,1-2H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeySIEFAYCPOKJLDR-YFKPBYRVSA-N
XLogP1.76
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]butanoic acid
CID 80577604
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
CID 103099643
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 80577203
(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266594
2-[(5-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 60640830
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 80577603
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
5-bromo-4-chloro-N-(1-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 80577968
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid (CID 80577574) is (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid?
The InChIKey is SIEFAYCPOKJLDR-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9BrClNO6S2/c10-8-4(11)3-7(19-8)20(17,18)12-5(9(15)16)1-2-6(13)14/h3,5,12H,1-2H2,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid?
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid has a molecular weight of 406.66 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 80577574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).