N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H27FN4O3S — CID 57410690

IUPACN-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@H]1CN(Cc2ccccc2F)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H27FN4O3S/c1-20-18-32(19-23-6-2-3-9-25(23)29)16-17-33(20)28(34)22-11-13-24(14-12-22)31-37(35,36)26-10-4-7-21-8-5-15-30-27(21)26/h2-15,20,31H,16-19H2,1H3/t20-/m0/s1
InChIKeyKDYDKRSFJHHEOO-FQEVSTJZSA-N
MW518.61 g/mol
LogP4.52
Rot. Bonds6

About N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57410690) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57410690
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC NameN-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@H]1CN(Cc2ccccc2F)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H27FN4O3S/c1-20-18-32(19-23-6-2-3-9-25(23)29)16-17-33(20)28(34)22-11-13-24(14-12-22)31-37(35,36)26-10-4-7-21-8-5-15-30-27(21)26/h2-15,20,31H,16-19H2,1H3/t20-/m0/s1
InChIKeyKDYDKRSFJHHEOO-FQEVSTJZSA-N
XLogP4.52
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57410690) is N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@H]1CN(Cc2ccccc2F)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KDYDKRSFJHHEOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-20-18-32(19-23-6-2-3-9-25(23)29)16-17-33(20)28(34)22-11-13-24(14-12-22)31-37(35,36)26-10-4-7-21-8-5-15-30-27(21)26/h2-15,20,31H,16-19H2,1H3/t20-/m0/s1.
What are the key properties of N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 518.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-4-[(2-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).