N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

C28H24F2N4O4S — CID 59634804

IUPACN-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H24F2N4O4S/c1-18-17-20(10-11-23(18)32-39(37,38)24-9-2-5-19-6-4-12-31-26(19)24)27(35)33-13-15-34(16-14-33)28(36)25-21(29)7-3-8-22(25)30/h2-12,17,32H,13-16H2,1H3
InChIKeyBALYGAVKTPVQII-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.22
Rot. Bonds5

About N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 59634804) has the molecular formula C28H24F2N4O4S and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID59634804
Molecular FormulaC28H24F2N4O4S
Molecular Weight550.59 g/mol
Exact Mass550.15
IUPAC NameN-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H24F2N4O4S/c1-18-17-20(10-11-23(18)32-39(37,38)24-9-2-5-19-6-4-12-31-26(19)24)27(35)33-13-15-34(16-14-33)28(36)25-21(29)7-3-8-22(25)30/h2-12,17,32H,13-16H2,1H3
InChIKeyBALYGAVKTPVQII-UHFFFAOYSA-N
XLogP4.22
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 59634804) is N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is BALYGAVKTPVQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4S/c1-18-17-20(10-11-23(18)32-39(37,38)24-9-2-5-19-6-4-12-31-26(19)24)27(35)33-13-15-34(16-14-33)28(36)25-21(29)7-3-8-22(25)30/h2-12,17,32H,13-16H2,1H3.
What are the key properties of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 550.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).