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

C25H34N4O3S — CID 10254142

IUPACN-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-20-7-11-24(12-8-20)33(31,32)26-13-2-3-14-28-15-17-29(18-16-28)23-6-4-5-22(19-23)27-25(30)21-9-10-21/h4-8,11-12,19,21,26H,2-3,9-10,13-18H2,1H3,(H,27,30)
InChIKeyJONFWGAWADRHQO-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.22
Rot. Bonds10

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

N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide (PubChem CID 10254142) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
PubChem CID10254142
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-20-7-11-24(12-8-20)33(31,32)26-13-2-3-14-28-15-17-29(18-16-28)23-6-4-5-22(19-23)27-25(30)21-9-10-21/h4-8,11-12,19,21,26H,2-3,9-10,13-18H2,1H3,(H,27,30)
InChIKeyJONFWGAWADRHQO-UHFFFAOYSA-N
XLogP3.22
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.22
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]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide (CID 10254142) is N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide is Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1.
What is the InChIKey of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is JONFWGAWADRHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-20-7-11-24(12-8-20)33(31,32)26-13-2-3-14-28-15-17-29(18-16-28)23-6-4-5-22(19-23)27-25(30)21-9-10-21/h4-8,11-12,19,21,26H,2-3,9-10,13-18H2,1H3,(H,27,30).
What are the key properties of N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
N-[3-[4-[4-[(4-methylphenyl)sulfonylamino]butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 470.64 g/mol, XLogP of 3.22, 10 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]cyclopropanecarboxamide is sourced from PubChem (CID 10254142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).