(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid

C11H14BrNO6S2 — CID 107266594

IUPAC(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
SMILESCc1cc(S(=O)(=O)N[C@H](CCCC(=O)O)C(=O)O)sc1Br
InChIInChI=1S/C11H14BrNO6S2/c1-6-5-9(20-10(6)12)21(18,19)13-7(11(16)17)3-2-4-8(14)15/h5,7,13H,2-4H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyRGKCMUYEJQSPEN-SSDOTTSWSA-N
MW400.27 g/mol
LogP1.81
Rot. Bonds8

About (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid

(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid (PubChem CID 107266594) has the molecular formula C11H14BrNO6S2 and a molecular weight of 400.27 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
PubChem CID107266594
Molecular FormulaC11H14BrNO6S2
Molecular Weight400.27 g/mol
Exact Mass398.94
IUPAC Name(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
SMILESCc1cc(S(=O)(=O)N[C@H](CCCC(=O)O)C(=O)O)sc1Br
InChIInChI=1S/C11H14BrNO6S2/c1-6-5-9(20-10(6)12)21(18,19)13-7(11(16)17)3-2-4-8(14)15/h5,7,13H,2-4H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyRGKCMUYEJQSPEN-SSDOTTSWSA-N
XLogP1.81
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177
(2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266601
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
CID 103099643
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988717
5-bromo-N-(1-hydroxypropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 79988466
ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
CID 3860859
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]butanoic acid
CID 80577604

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid (CID 107266594) is (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid is Cc1cc(S(=O)(=O)N[C@H](CCCC(=O)O)C(=O)O)sc1Br.
What is the InChIKey of (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid?
The InChIKey is RGKCMUYEJQSPEN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14BrNO6S2/c1-6-5-9(20-10(6)12)21(18,19)13-7(11(16)17)3-2-4-8(14)15/h5,7,13H,2-4H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid?
(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid has a molecular weight of 400.27 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid is sourced from PubChem (CID 107266594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).