4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

C25H29N5O3S — CID 50914163

IUPAC4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESCN1CCN(Cc2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-29-13-15-30(16-14-29)19-21-6-10-24(11-7-21)34(32,33)27-17-20-4-8-22(9-5-20)25(31)28-23-3-2-12-26-18-23/h2-12,18,27H,13-17,19H2,1H3,(H,28,31)
InChIKeyXIBWBTKHZUOVFL-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.56
Rot. Bonds8

About 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (PubChem CID 50914163) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
PubChem CID50914163
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESCN1CCN(Cc2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-29-13-15-30(16-14-29)19-21-6-10-24(11-7-21)34(32,33)27-17-20-4-8-22(9-5-20)25(31)28-23-3-2-12-26-18-23/h2-12,18,27H,13-17,19H2,1H3,(H,28,31)
InChIKeyXIBWBTKHZUOVFL-UHFFFAOYSA-N
XLogP2.56
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (CID 50914163) is 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is CN1CCN(Cc2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1.
What is the InChIKey of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is XIBWBTKHZUOVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-29-13-15-30(16-14-29)19-21-6-10-24(11-7-21)34(32,33)27-17-20-4-8-22(9-5-20)25(31)28-23-3-2-12-26-18-23/h2-12,18,27H,13-17,19H2,1H3,(H,28,31).
What are the key properties of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 479.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 50914163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).