butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate

C23H32N4O4S — CID 163575160

IUPACbutyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(CN2CCN(C)CC2)cn1
InChIInChI=1S/C23H32N4O4S/c1-4-5-14-31-23(28)25-32(29,30)22-9-6-18(2)15-20(22)21-8-7-19(16-24-21)17-27-12-10-26(3)11-13-27/h6-9,15-16H,4-5,10-14,17H2,1-3H3,(H,25,28)
InChIKeyGCVAPEKBVJYWDQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.02
Rot. Bonds8

About butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate

butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate (PubChem CID 163575160) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate
PubChem CID163575160
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Namebutyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(CN2CCN(C)CC2)cn1
InChIInChI=1S/C23H32N4O4S/c1-4-5-14-31-23(28)25-32(29,30)22-9-6-18(2)15-20(22)21-8-7-19(16-24-21)17-27-12-10-26(3)11-13-27/h6-9,15-16H,4-5,10-14,17H2,1-3H3,(H,25,28)
InChIKeyGCVAPEKBVJYWDQ-UHFFFAOYSA-N
XLogP3.02
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate?
The IUPAC name of butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate (CID 163575160) is butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(CN2CCN(C)CC2)cn1.
What is the InChIKey of butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate?
The InChIKey is GCVAPEKBVJYWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-4-5-14-31-23(28)25-32(29,30)22-9-6-18(2)15-20(22)21-8-7-19(16-24-21)17-27-12-10-26(3)11-13-27/h6-9,15-16H,4-5,10-14,17H2,1-3H3,(H,25,28).
What are the key properties of butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate?
butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate has a molecular weight of 460.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 163575160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).