2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide

C20H25BrN4O4S — CID 53079146

IUPAC2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H25BrN4O4S/c1-24(14-19(26)23-16-8-6-7-15(21)11-16)30(28,29)17-12-18(22-13-17)20(27)25-9-4-2-3-5-10-25/h6-8,11-13,22H,2-5,9-10,14H2,1H3,(H,23,26)
InChIKeyJBGBHEHHMAYYFA-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.05
Rot. Bonds6

About 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide

2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide (PubChem CID 53079146) has the molecular formula C20H25BrN4O4S and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide
PubChem CID53079146
Molecular FormulaC20H25BrN4O4S
Molecular Weight497.42 g/mol
Exact Mass496.08
IUPAC Name2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H25BrN4O4S/c1-24(14-19(26)23-16-8-6-7-15(21)11-16)30(28,29)17-12-18(22-13-17)20(27)25-9-4-2-3-5-10-25/h6-8,11-13,22H,2-5,9-10,14H2,1H3,(H,23,26)
InChIKeyJBGBHEHHMAYYFA-UHFFFAOYSA-N
XLogP3.05
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079075
N-(4-methylphenyl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 35327351
2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 53079135
N-(4-chlorophenyl)-2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079098
2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide
CID 53079108
N-cyclohexyl-2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079100
N-(3-bromophenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 2479907
2-[(3-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)acetamide
CID 2535186
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4845327
2-[cyclohexyl(methyl)amino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54817312
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
2-[acetyl(cyclohexyl)amino]-N-(3-bromophenyl)acetamide
CID 113159568

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide (CID 53079146) is 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide is CN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide?
The InChIKey is JBGBHEHHMAYYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O4S/c1-24(14-19(26)23-16-8-6-7-15(21)11-16)30(28,29)17-12-18(22-13-17)20(27)25-9-4-2-3-5-10-25/h6-8,11-13,22H,2-5,9-10,14H2,1H3,(H,23,26).
What are the key properties of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide?
2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide has a molecular weight of 497.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 53079146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).