N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide

C18H24BrN5O3S — CID 155532741

IUPACN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide
SMILESCCCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1
InChIInChI=1S/C18H24BrN5O3S/c1-3-4-15-10-20-22-24(15)12-18(25)21-14-5-6-16(19)17(9-14)28(26,27)23-8-7-13(2)11-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyUIBKOGYENNGVNL-ZDUSSCGKSA-N
MW470.39 g/mol
LogP2.66
Rot. Bonds7

About N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide

N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide (PubChem CID 155532741) has the molecular formula C18H24BrN5O3S and a molecular weight of 470.39 g/mol. Its IUPAC name is N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide
PubChem CID155532741
Molecular FormulaC18H24BrN5O3S
Molecular Weight470.39 g/mol
Exact Mass469.08
IUPAC NameN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide
SMILESCCCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1
InChIInChI=1S/C18H24BrN5O3S/c1-3-4-15-10-20-22-24(15)12-18(25)21-14-5-6-16(19)17(9-14)28(26,27)23-8-7-13(2)11-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyUIBKOGYENNGVNL-ZDUSSCGKSA-N
XLogP2.66
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.66
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-(triazol-1-yl)acetamide
CID 155515130
N-(4-bromo-3-pyrrolidin-1-ylsulfonylphenyl)-2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 155560182
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 55811462
2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 82201953
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903716
4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 1310346
2-(3,5-dimethylpiperidin-1-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 42999312
2-[3-[2-(4-acetamidoanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935663
3-[2-(4-tert-butylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194777
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 773010
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide (CID 155532741) is N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide is CCCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1.
What is the InChIKey of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide?
The InChIKey is UIBKOGYENNGVNL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24BrN5O3S/c1-3-4-15-10-20-22-24(15)12-18(25)21-14-5-6-16(19)17(9-14)28(26,27)23-8-7-13(2)11-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide?
N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(5-propyltriazol-1-yl)acetamide has a molecular weight of 470.39 g/mol, XLogP of 2.66, 7 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-(5-propyltriazol-1-yl)acetamide is sourced from PubChem (CID 155532741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).