methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate

C11H12BrN3O4S2 — CID 103854129

IUPACmethyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)c2cn[nH]c2)c(Br)s1
InChIInChI=1S/C11H12BrN3O4S2/c1-6(7-4-13-14-5-7)15-21(17,18)9-3-8(11(16)19-2)20-10(9)12/h3-6,15H,1-2H3,(H,13,14)
InChIKeyFVFKCLHQWQPNJV-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.06
Rot. Bonds5

About methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate

methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate (PubChem CID 103854129) has the molecular formula C11H12BrN3O4S2 and a molecular weight of 394.27 g/mol. Its IUPAC name is methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate
PubChem CID103854129
Molecular FormulaC11H12BrN3O4S2
Molecular Weight394.27 g/mol
Exact Mass392.95
IUPAC Namemethyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)c2cn[nH]c2)c(Br)s1
InChIInChI=1S/C11H12BrN3O4S2/c1-6(7-4-13-14-5-7)15-21(17,18)9-3-8(11(16)19-2)20-10(9)12/h3-6,15H,1-2H3,(H,13,14)
InChIKeyFVFKCLHQWQPNJV-UHFFFAOYSA-N
XLogP2.06
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-3-sulfonamide
CID 106218496
2,5-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-3-sulfonamide
CID 103854257
5-bromo-4-[[(1R)-1-pyridin-3-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81391806
methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 61247521
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
methyl 5-bromo-4-[[(2R)-2-hydroxypropyl]sulfamoyl]thiophene-2-carboxylate
CID 83030015
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
3-amino-2-bromo-5-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208359
(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 107564848
4-(aminomethyl)-2-bromo-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218634
2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208908

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate (CID 103854129) is methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NC(C)c2cn[nH]c2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is FVFKCLHQWQPNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S2/c1-6(7-4-13-14-5-7)15-21(17,18)9-3-8(11(16)19-2)20-10(9)12/h3-6,15H,1-2H3,(H,13,14).
What are the key properties of methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate?
methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 103854129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).