(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid

C9H11BrClNO4S2 — CID 80577603

IUPAC(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O
InChIInChI=1S/C9H11BrClNO4S2/c1-4(2)7(9(13)14)12-18(15,16)6-3-5(11)8(10)17-6/h3-4,7,12H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyVJFAVTABTOWJIT-SSDOTTSWSA-N
MW376.68 g/mol
LogP2.55
Rot. Bonds5

About (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 80577603) has the molecular formula C9H11BrClNO4S2 and a molecular weight of 376.68 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID80577603
Molecular FormulaC9H11BrClNO4S2
Molecular Weight376.68 g/mol
Exact Mass374.90
IUPAC Name(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O
InChIInChI=1S/C9H11BrClNO4S2/c1-4(2)7(9(13)14)12-18(15,16)6-3-5(11)8(10)17-6/h3-4,7,12H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyVJFAVTABTOWJIT-SSDOTTSWSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]butanoic acid
CID 80577604
2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 80577423
5-bromo-4-chloro-N-(1-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 80577968
5-bromo-4-chloro-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 80580103
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 122067984
5-bromo-4-chloro-N-[(1S)-1-phenylethyl]thiophene-2-sulfonamide
CID 114010398
5-bromo-4-chloro-N-(1-cyano-2-methylpropyl)thiophene-2-sulfonamide
CID 80577530
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-N-tert-butylpropanamide
CID 115685414
N-(1-aminopropan-2-yl)-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577776
N-(5-bromo-4-chlorothiophen-2-yl)sulfonylacetamide
CID 80580140
5-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-4-chlorothiophene-2-sulfonamide
CID 107868984

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid (CID 80577603) is (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VJFAVTABTOWJIT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11BrClNO4S2/c1-4(2)7(9(13)14)12-18(15,16)6-3-5(11)8(10)17-6/h3-4,7,12H,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 376.68 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 80577603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).