2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide

C25H36N4O3S — CID 10367560

IUPAC2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1
InChIInChI=1S/C25H36N4O3S/c1-20(2)25(30)27-22-7-6-8-23(19-22)29-17-15-28(16-18-29)14-5-4-13-26-33(31,32)24-11-9-21(3)10-12-24/h6-12,19-20,26H,4-5,13-18H2,1-3H3,(H,27,30)
InChIKeyIACGINNKBMVURM-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.47
Rot. Bonds10

About 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide

2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide (PubChem CID 10367560) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide
PubChem CID10367560
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1
InChIInChI=1S/C25H36N4O3S/c1-20(2)25(30)27-22-7-6-8-23(19-22)29-17-15-28(16-18-29)14-5-4-13-26-33(31,32)24-11-9-21(3)10-12-24/h6-12,19-20,26H,4-5,13-18H2,1-3H3,(H,27,30)
InChIKeyIACGINNKBMVURM-UHFFFAOYSA-N
XLogP3.47
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.47
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 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide (CID 10367560) is 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide is Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1.
What is the InChIKey of 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide?
The InChIKey is IACGINNKBMVURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-20(2)25(30)27-22-7-6-8-23(19-22)29-17-15-28(16-18-29)14-5-4-13-26-33(31,32)24-11-9-21(3)10-12-24/h6-12,19-20,26H,4-5,13-18H2,1-3H3,(H,27,30).
What are the key properties of 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide?
2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide has a molecular weight of 472.66 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 10367560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).