5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid

C12H11BrN2O4S2 — CID 81391806

IUPAC5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESC[C@@H](NS(=O)(=O)c1cc(C(=O)O)sc1Br)c1cccnc1
InChIInChI=1S/C12H11BrN2O4S2/c1-7(8-3-2-4-14-6-8)15-21(18,19)10-5-9(12(16)17)20-11(10)13/h2-7,15H,1H3,(H,16,17)/t7-/m1/s1
InChIKeyGYPNTVBDKLTZNO-SSDOTTSWSA-N
MW391.27 g/mol
LogP2.64
Rot. Bonds5

About 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 81391806) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID81391806
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESC[C@@H](NS(=O)(=O)c1cc(C(=O)O)sc1Br)c1cccnc1
InChIInChI=1S/C12H11BrN2O4S2/c1-7(8-3-2-4-14-6-8)15-21(18,19)10-5-9(12(16)17)20-11(10)13/h2-7,15H,1H3,(H,16,17)/t7-/m1/s1
InChIKeyGYPNTVBDKLTZNO-SSDOTTSWSA-N
XLogP2.64
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 95310179
2,4,5-trimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 71954745
methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate
CID 103854129
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
CID 49454216
3-bromo-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111104
N-[4-methyl-3-(1-pyridin-3-ylethylsulfamoyl)phenyl]acetamide
CID 47007924
4-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]benzamide
CID 92520306
2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
CID 81406791
2-fluoro-4,5-dimethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 35312001
5-bromo-4-[(3-methyl-2-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362570

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid (CID 81391806) is 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid is C[C@@H](NS(=O)(=O)c1cc(C(=O)O)sc1Br)c1cccnc1.
What is the InChIKey of 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is GYPNTVBDKLTZNO-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-7(8-3-2-4-14-6-8)15-21(18,19)10-5-9(12(16)17)20-11(10)13/h2-7,15H,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 391.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 81391806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).