N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide

C15H18BrN5O3S — CID 155515130

IUPACN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide
SMILESC[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1
InChIInChI=1S/C15H18BrN5O3S/c1-11-4-6-21(9-11)25(23,24)14-8-12(2-3-13(14)16)18-15(22)10-20-7-5-17-19-20/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H,18,22)/t11-/m0/s1
InChIKeyTYCCKRHDRVLRNM-NSHDSACASA-N
MW428.31 g/mol
LogP1.71
Rot. Bonds5

About N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide

N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide (PubChem CID 155515130) has the molecular formula C15H18BrN5O3S and a molecular weight of 428.31 g/mol. Its IUPAC name is N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide
PubChem CID155515130
Molecular FormulaC15H18BrN5O3S
Molecular Weight428.31 g/mol
Exact Mass427.03
IUPAC NameN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide
SMILESC[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1
InChIInChI=1S/C15H18BrN5O3S/c1-11-4-6-21(9-11)25(23,24)14-8-12(2-3-13(14)16)18-15(22)10-20-7-5-17-19-20/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H,18,22)/t11-/m0/s1
InChIKeyTYCCKRHDRVLRNM-NSHDSACASA-N
XLogP1.71
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide
CID 155532741
N-(4-bromo-3-chlorophenyl)-2-(triazol-1-yl)acetamide
CID 103824714
N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173
N-(4-hydroxy-3-methylphenyl)-2-(triazol-1-yl)acetamide
CID 113290212
2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291668
N-(4-bromo-3-pyrrolidin-1-ylsulfonylphenyl)-2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 155560182
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903716
N-[3-(methylaminomethyl)phenyl]-2-(triazol-1-yl)acetamide
CID 81481429
2-(3,5-dimethylpiperidin-1-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 42999312
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-pyrazol-1-ylacetamide
CID 39723835
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8623314
4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 94895660

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide (CID 155515130) is N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide is C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1.
What is the InChIKey of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide?
The InChIKey is TYCCKRHDRVLRNM-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrN5O3S/c1-11-4-6-21(9-11)25(23,24)14-8-12(2-3-13(14)16)18-15(22)10-20-7-5-17-19-20/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H,18,22)/t11-/m0/s1.
What are the key properties of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide?
N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide has a molecular weight of 428.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 155515130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).