5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide

C12H17BrN4O2S2 — CID 106069840

IUPAC5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide
SMILESCc1nn(C)c(C)c1CNS(=O)(=O)c1cc(CN)sc1Br
InChIInChI=1S/C12H17BrN4O2S2/c1-7-10(8(2)17(3)16-7)6-15-21(18,19)11-4-9(5-14)20-12(11)13/h4,15H,5-6,14H2,1-3H3
InChIKeyVOSGOJTXACIRQW-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.80
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide

5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide (PubChem CID 106069840) has the molecular formula C12H17BrN4O2S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide
PubChem CID106069840
Molecular FormulaC12H17BrN4O2S2
Molecular Weight393.33 g/mol
Exact Mass392.00
IUPAC Name5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide
SMILESCc1nn(C)c(C)c1CNS(=O)(=O)c1cc(CN)sc1Br
InChIInChI=1S/C12H17BrN4O2S2/c1-7-10(8(2)17(3)16-7)6-15-21(18,19)11-4-9(5-14)20-12(11)13/h4,15H,5-6,14H2,1-3H3
InChIKeyVOSGOJTXACIRQW-UHFFFAOYSA-N
XLogP1.80
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5-trimethyl-N-(thien-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 3243813
({2-[3,5-dimethyl-4-(thiophen-3-yl)-1H-pyrazol-1-yl]ethyl}sulfamoyl)dimethylamine
CID 122161691
1-(difluoromethyl)-3,5-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 19614885
5-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-sulfonamide
CID 22202019
5-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-sulfonamide
CID 22205555
5-bromo-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-sulfonamide
CID 22206175
5-bromo-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 6736943
N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 22578599
5-bromo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 46353489
5-bromo-N-methyl-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 46353490
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 56798634
1,3,5-trimethyl-N-(2-(thiophen-3-yl)ethyl)-1H-pyrazole-4-sulfonamide
CID 71806158

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide (CID 106069840) is 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide is Cc1nn(C)c(C)c1CNS(=O)(=O)c1cc(CN)sc1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide?
The InChIKey is VOSGOJTXACIRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2S2/c1-7-10(8(2)17(3)16-7)6-15-21(18,19)11-4-9(5-14)20-12(11)13/h4,15H,5-6,14H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide?
5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide has a molecular weight of 393.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106069840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).