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

C27H29BrN2O4S — CID 17046134

IUPAC5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H29BrN2O4S/c1-20-13-16-30(17-14-20)35(32,33)24-10-8-23(9-11-24)29-27(31)25-19-22(28)7-12-26(25)34-18-15-21-5-3-2-4-6-21/h2-12,19-20H,13-18H2,1H3,(H,29,31)
InChIKeyXABQIQTZURACHW-UHFFFAOYSA-N
MW557.51 g/mol
LogP5.74
Rot. Bonds8

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

5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046134) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046134
Molecular FormulaC27H29BrN2O4S
Molecular Weight557.51 g/mol
Exact Mass556.10
IUPAC Name5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H29BrN2O4S/c1-20-13-16-30(17-14-20)35(32,33)24-10-8-23(9-11-24)29-27(31)25-19-22(28)7-12-26(25)34-18-15-21-5-3-2-4-6-21/h2-12,19-20H,13-18H2,1H3,(H,29,31)
InChIKeyXABQIQTZURACHW-UHFFFAOYSA-N
XLogP5.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17349990
2-(2-methoxyethoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17355372
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
2-hexoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4942049
5-bromo-2-(2-phenylethoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]benzamide
CID 17046182
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
2-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1186574
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979
5-bromo-2-(2-phenylethoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17046227
5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17050773
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046203

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide (CID 17046134) is 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is XABQIQTZURACHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c1-20-13-16-30(17-14-20)35(32,33)24-10-8-23(9-11-24)29-27(31)25-19-22(28)7-12-26(25)34-18-15-21-5-3-2-4-6-21/h2-12,19-20H,13-18H2,1H3,(H,29,31).
What are the key properties of 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 557.51 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).