5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide

C12H20BrN5O2S — CID 106608681

IUPAC5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N(CC1CC1)CC1CCCN1
InChIInChI=1S/C12H20BrN5O2S/c1-17-12(11(13)15-16-17)21(19,20)18(7-9-4-5-9)8-10-3-2-6-14-10/h9-10,14H,2-8H2,1H3
InChIKeyIKLXIDAEYVHMTH-UHFFFAOYSA-N
MW378.30 g/mol
LogP0.73
Rot. Bonds6

About 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide

5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide (PubChem CID 106608681) has the molecular formula C12H20BrN5O2S and a molecular weight of 378.30 g/mol. Its IUPAC name is 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
PubChem CID106608681
Molecular FormulaC12H20BrN5O2S
Molecular Weight378.30 g/mol
Exact Mass377.05
IUPAC Name5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N(CC1CC1)CC1CCCN1
InChIInChI=1S/C12H20BrN5O2S/c1-17-12(11(13)15-16-17)21(19,20)18(7-9-4-5-9)8-10-3-2-6-14-10/h9-10,14H,2-8H2,1H3
InChIKeyIKLXIDAEYVHMTH-UHFFFAOYSA-N
XLogP0.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
CID 106609031
5-bromo-3-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]triazole-4-sulfonamide
CID 106467162
N-(cyclopropylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanesulfonamide
CID 106608788
N-(cyclopropylmethyl)-4-methyl-N-(pyrrolidin-2-ylmethyl)piperidine-1-sulfonamide
CID 106608896
N-(cyclopropylmethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608787
N-(cyclopropylmethyl)-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608711
5-bromo-N-ethyl-3-methyl-N-piperidin-4-yltriazole-4-sulfonamide
CID 106466981
5-bromo-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]triazole-4-sulfonamide
CID 106468079
5-chloro-N-(cyclopropylmethyl)-4-methyl-N-(pyrrolidin-2-ylmethyl)thiophene-2-sulfonamide
CID 106608726
2-[[cyclopropylmethyl(propylsulfamoyl)amino]methyl]pyrrolidine
CID 106608854
5-bromo-N-cyclopropyl-3-methyl-N-(oxolan-3-ylmethyl)triazole-4-sulfonamide
CID 106467532
N-(cyclopropylmethyl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608687

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide (CID 106608681) is 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)N(CC1CC1)CC1CCCN1.
What is the InChIKey of 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
The InChIKey is IKLXIDAEYVHMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O2S/c1-17-12(11(13)15-16-17)21(19,20)18(7-9-4-5-9)8-10-3-2-6-14-10/h9-10,14H,2-8H2,1H3.
What are the key properties of 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide has a molecular weight of 378.30 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide is sourced from PubChem (CID 106608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).