N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide

C34H36F3N5O3S — CID 157427631

IUPACN-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCN(Cc2ccccc2-c2ccc(C(F)(F)F)cc2S(=O)(=O)Nc2ccc(CC(=O)CCc3ccc(N)nc3)cc2)CC1
InChIInChI=1S/C34H36F3N5O3S/c1-41-16-18-42(19-17-41)23-26-4-2-3-5-30(26)31-14-10-27(34(35,36)37)21-32(31)46(44,45)40-28-11-6-24(7-12-28)20-29(43)13-8-25-9-15-33(38)39-22-25/h2-7,9-12,14-15,21-22,40H,8,13,16-20,23H2,1H3,(H2,38,39)
InChIKeyBQDMJBBTFXUASE-UHFFFAOYSA-N
MW651.76 g/mol
LogP5.64
Rot. Bonds11

About N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide

N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 157427631) has the molecular formula C34H36F3N5O3S and a molecular weight of 651.76 g/mol. Its IUPAC name is N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID157427631
Molecular FormulaC34H36F3N5O3S
Molecular Weight651.76 g/mol
Exact Mass651.25
IUPAC NameN-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCN(Cc2ccccc2-c2ccc(C(F)(F)F)cc2S(=O)(=O)Nc2ccc(CC(=O)CCc3ccc(N)nc3)cc2)CC1
InChIInChI=1S/C34H36F3N5O3S/c1-41-16-18-42(19-17-41)23-26-4-2-3-5-30(26)31-14-10-27(34(35,36)37)21-32(31)46(44,45)40-28-11-6-24(7-12-28)20-29(43)13-8-25-9-15-33(38)39-22-25/h2-7,9-12,14-15,21-22,40H,8,13,16-20,23H2,1H3,(H2,38,39)
InChIKeyBQDMJBBTFXUASE-UHFFFAOYSA-N
XLogP5.64
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide (CID 157427631) is N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide is CN1CCN(Cc2ccccc2-c2ccc(C(F)(F)F)cc2S(=O)(=O)Nc2ccc(CC(=O)CCc3ccc(N)nc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BQDMJBBTFXUASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O3S/c1-41-16-18-42(19-17-41)23-26-4-2-3-5-30(26)31-14-10-27(34(35,36)37)21-32(31)46(44,45)40-28-11-6-24(7-12-28)20-29(43)13-8-25-9-15-33(38)39-22-25/h2-7,9-12,14-15,21-22,40H,8,13,16-20,23H2,1H3,(H2,38,39).
What are the key properties of N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 651.76 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-amino-3-pyridinyl)-2-oxobutyl]phenyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157427631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).