5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

C21H25BrN2O4S — CID 17050773

IUPAC5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-15(2)14-28-20-10-5-16(22)13-19(20)21(25)23-17-6-8-18(9-7-17)29(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,25)
InChIKeyAYNAOTZBMSHCOJ-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.52
Rot. Bonds7

About 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 17050773) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID17050773
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-15(2)14-28-20-10-5-16(22)13-19(20)21(25)23-17-6-8-18(9-7-17)29(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,25)
InChIKeyAYNAOTZBMSHCOJ-UHFFFAOYSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(2-methylpropoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17050775
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 4945392
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17349990
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17140290
5-bromo-N-[4-(cyclohexylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 28587804
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 17050773) is 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is CC(C)COc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is AYNAOTZBMSHCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-15(2)14-28-20-10-5-16(22)13-19(20)21(25)23-17-6-8-18(9-7-17)29(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,25).
What are the key properties of 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 481.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 17050773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).