N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide

C25H36N4O3S — CID 10412550

IUPACN-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C25H36N4O3S/c1-3-7-25(30)27-22-8-6-9-23(20-22)29-18-16-28(17-19-29)15-5-4-14-26-33(31,32)24-12-10-21(2)11-13-24/h6,8-13,20,26H,3-5,7,14-19H2,1-2H3,(H,27,30)
InChIKeyWDUOEIRZGDBJQQ-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.61
Rot. Bonds11

About N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide

N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide (PubChem CID 10412550) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide
PubChem CID10412550
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C25H36N4O3S/c1-3-7-25(30)27-22-8-6-9-23(20-22)29-18-16-28(17-19-29)15-5-4-14-26-33(31,32)24-12-10-21(2)11-13-24/h6,8-13,20,26H,3-5,7,14-19H2,1-2H3,(H,27,30)
InChIKeyWDUOEIRZGDBJQQ-UHFFFAOYSA-N
XLogP3.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide?
The IUPAC name of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide (CID 10412550) is N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide?
The InChIKey is WDUOEIRZGDBJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-3-7-25(30)27-22-8-6-9-23(20-22)29-18-16-28(17-19-29)15-5-4-14-26-33(31,32)24-12-10-21(2)11-13-24/h6,8-13,20,26H,3-5,7,14-19H2,1-2H3,(H,27,30).
What are the key properties of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide?
N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide has a molecular weight of 472.66 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]butanamide is sourced from PubChem (CID 10412550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).