N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide

C38H39N3O5S — CID 164571128

IUPACN-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3C#Cc3ccc(OC4CCCCO4)cc3)CC2)cc1
InChIInChI=1S/C38H39N3O5S/c42-38(39-47(43,44)29-31-8-2-1-3-9-31)33-17-19-35(20-18-33)41-25-23-40(24-26-41)28-34-11-5-4-10-32(34)16-13-30-14-21-36(22-15-30)46-37-12-6-7-27-45-37/h1-5,8-11,14-15,17-22,37H,6-7,12,23-29H2,(H,39,42)
InChIKeyRLDJEUHVIACOAS-UHFFFAOYSA-N
MW649.81 g/mol
LogP5.57
Rot. Bonds9

About N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 164571128) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID164571128
Molecular FormulaC38H39N3O5S
Molecular Weight649.81 g/mol
Exact Mass649.26
IUPAC NameN-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3C#Cc3ccc(OC4CCCCO4)cc3)CC2)cc1
InChIInChI=1S/C38H39N3O5S/c42-38(39-47(43,44)29-31-8-2-1-3-9-31)33-17-19-35(20-18-33)41-25-23-40(24-26-41)28-34-11-5-4-10-32(34)16-13-30-14-21-36(22-15-30)46-37-12-6-7-27-45-37/h1-5,8-11,14-15,17-22,37H,6-7,12,23-29H2,(H,39,42)
InChIKeyRLDJEUHVIACOAS-UHFFFAOYSA-N
XLogP5.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571115
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169270980
N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271098
4-(oxolan-2-ylmethoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 55661043
4-(oxan-2-yloxy)benzoic acid
CID 11183645
4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064464
N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 164571145
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
CID 59697625
6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate
CID 19883149

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide (CID 164571128) is N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3C#Cc3ccc(OC4CCCCO4)cc3)CC2)cc1.
What is the InChIKey of N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is RLDJEUHVIACOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O5S/c42-38(39-47(43,44)29-31-8-2-1-3-9-31)33-17-19-35(20-18-33)41-25-23-40(24-26-41)28-34-11-5-4-10-32(34)16-13-30-14-21-36(22-15-30)46-37-12-6-7-27-45-37/h1-5,8-11,14-15,17-22,37H,6-7,12,23-29H2,(H,39,42).
What are the key properties of N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?
N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 649.81 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 164571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).