N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide

C32H32BrN3O4S — CID 17352979

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H32BrN3O4S/c1-2-40-30-18-13-26(33)23-29(30)32(37)34-27-14-16-28(17-15-27)41(38,39)36-21-19-35(20-22-36)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18,23,31H,2,19-22H2,1H3,(H,34,37)
InChIKeyRADQSCOOXCVQSR-UHFFFAOYSA-N
MW634.60 g/mol
LogP6.20
Rot. Bonds9

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide (PubChem CID 17352979) has the molecular formula C32H32BrN3O4S and a molecular weight of 634.60 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
PubChem CID17352979
Molecular FormulaC32H32BrN3O4S
Molecular Weight634.60 g/mol
Exact Mass633.13
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H32BrN3O4S/c1-2-40-30-18-13-26(33)23-29(30)32(37)34-27-14-16-28(17-15-27)41(38,39)36-21-19-35(20-22-36)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18,23,31H,2,19-22H2,1H3,(H,34,37)
InChIKeyRADQSCOOXCVQSR-UHFFFAOYSA-N
XLogP6.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-ethoxyethoxy)benzamide
CID 17122780
5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17050773
5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide
CID 17046134
5-bromo-2-(2-methylpropoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17050775
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 4960734
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17349990
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
CID 72705340
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide (CID 17352979) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide is CCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide?
The InChIKey is RADQSCOOXCVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O4S/c1-2-40-30-18-13-26(33)23-29(30)32(37)34-27-14-16-28(17-15-27)41(38,39)36-21-19-35(20-22-36)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18,23,31H,2,19-22H2,1H3,(H,34,37).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide has a molecular weight of 634.60 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide is sourced from PubChem (CID 17352979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).