N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H27FN4O4S — CID 59635093

IUPACN-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(F)c1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H27FN4O4S/c1-37-25-8-3-7-24(29)23(25)19-32-15-17-33(18-16-32)28(34)21-10-12-22(13-11-21)31-38(35,36)26-9-2-5-20-6-4-14-30-27(20)26/h2-14,31H,15-19H2,1H3
InChIKeyONLXYXAVEUWWFG-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.14
Rot. Bonds7

About N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635093) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635093
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC NameN-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(F)c1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H27FN4O4S/c1-37-25-8-3-7-24(29)23(25)19-32-15-17-33(18-16-32)28(34)21-10-12-22(13-11-21)31-38(35,36)26-9-2-5-20-6-4-14-30-27(20)26/h2-14,31H,15-19H2,1H3
InChIKeyONLXYXAVEUWWFG-UHFFFAOYSA-N
XLogP4.14
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635093) is N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cccc(F)c1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is ONLXYXAVEUWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-37-25-8-3-7-24(29)23(25)19-32-15-17-33(18-16-32)28(34)21-10-12-22(13-11-21)31-38(35,36)26-9-2-5-20-6-4-14-30-27(20)26/h2-14,31H,15-19H2,1H3.
What are the key properties of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 534.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).