N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide

C32H33N3O4S — CID 4946376

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C32H33N3O4S/c1-25-9-8-14-29(23-25)39-24-31(36)33-28-15-17-30(18-16-28)40(37,38)35-21-19-34(20-22-35)32(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-18,23,32H,19-22,24H2,1H3,(H,33,36)
InChIKeyJPZAMFVKMNMRRW-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.11
Rot. Bonds9

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide (PubChem CID 4946376) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
PubChem CID4946376
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C32H33N3O4S/c1-25-9-8-14-29(23-25)39-24-31(36)33-28-15-17-30(18-16-28)40(37,38)35-21-19-34(20-22-35)32(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-18,23,32H,19-22,24H2,1H3,(H,33,36)
InChIKeyJPZAMFVKMNMRRW-UHFFFAOYSA-N
XLogP5.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 4946367
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093294
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 4946287
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 4960734
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
2-(3-methylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 675979
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
CID 4950124
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
2-(3-methylphenoxy)-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 4231625

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide (CID 4946376) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is JPZAMFVKMNMRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-25-9-8-14-29(23-25)39-24-31(36)33-28-15-17-30(18-16-28)40(37,38)35-21-19-34(20-22-35)32(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-18,23,32H,19-22,24H2,1H3,(H,33,36).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 555.70 g/mol, XLogP of 5.11, 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]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4946376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).