5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide

C23H29BrN2O4S — CID 17349990

IUPAC5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H29BrN2O4S/c1-3-4-15-30-22-10-5-18(24)16-21(22)23(27)25-19-6-8-20(9-7-19)31(28,29)26-13-11-17(2)12-14-26/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,25,27)
InChIKeyWVMPRZLKHCRLRI-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.30
Rot. Bonds8

About 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide

5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide (PubChem CID 17349990) has the molecular formula C23H29BrN2O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
PubChem CID17349990
Molecular FormulaC23H29BrN2O4S
Molecular Weight509.47 g/mol
Exact Mass508.10
IUPAC Name5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H29BrN2O4S/c1-3-4-15-30-22-10-5-18(24)16-21(22)23(27)25-19-6-8-20(9-7-19)31(28,29)26-13-11-17(2)12-14-26/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,25,27)
InChIKeyWVMPRZLKHCRLRI-UHFFFAOYSA-N
XLogP5.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide
CID 17046134
2-hexoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4942049
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
2-(2-methoxyethoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17355372
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17050773
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
3,5-dichloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-pentoxybenzamide
CID 18848821
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-propoxybenzamide
CID 4938426
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003
5-bromo-2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17350054
5-bromo-2-(2-methylpropoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17050775

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide (CID 17349990) is 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is WVMPRZLKHCRLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4S/c1-3-4-15-30-22-10-5-18(24)16-21(22)23(27)25-19-6-8-20(9-7-19)31(28,29)26-13-11-17(2)12-14-26/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,25,27).
What are the key properties of 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide?
5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 509.47 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 17349990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).