2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide

C30H36N4O4S — CID 3543779

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C30H36N4O4S/c35-28-15-14-26(39(37,38)34-16-8-3-9-17-34)22-27(28)31-29(36)23-32-18-20-33(21-19-32)30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-15,22,30,35H,3,8-9,16-21,23H2,(H,31,36)
InChIKeyYLESNBYTWZDZEO-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.91
Rot. Bonds8

About 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3543779) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID3543779
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C30H36N4O4S/c35-28-15-14-26(39(37,38)34-16-8-3-9-17-34)22-27(28)31-29(36)23-32-18-20-33(21-19-32)30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-15,22,30,35H,3,8-9,16-21,23H2,(H,31,36)
InChIKeyYLESNBYTWZDZEO-UHFFFAOYSA-N
XLogP3.91
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 10432016
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)naphthalene-1-carboxamide
CID 46652299
2-(4-benzhydrylpiperazin-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 4642015
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4151787
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-propylsulfanylacetamide
CID 55823578
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methoxyphenyl)propanamide
CID 55370121

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 3543779) is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is YLESNBYTWZDZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c35-28-15-14-26(39(37,38)34-16-8-3-9-17-34)22-27(28)31-29(36)23-32-18-20-33(21-19-32)30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-15,22,30,35H,3,8-9,16-21,23H2,(H,31,36).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 548.71 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3543779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).