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

C27H25FN4O4S — CID 59634799

IUPACN-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-24-9-3-2-8-23(24)31-14-16-32(17-15-31)27(33)20-11-12-22(21(28)18-20)30-37(34,35)25-10-4-6-19-7-5-13-29-26(19)25/h2-13,18,30H,14-17H2,1H3
InChIKeyKCRMSUFSZZDSRA-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.15
Rot. Bonds6

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

N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634799) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634799
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC NameN-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-24-9-3-2-8-23(24)31-14-16-32(17-15-31)27(33)20-11-12-22(21(28)18-20)30-37(34,35)25-10-4-6-19-7-5-13-29-26(19)25/h2-13,18,30H,14-17H2,1H3
InChIKeyKCRMSUFSZZDSRA-UHFFFAOYSA-N
XLogP4.15
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634799) is N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1.
What is the InChIKey of N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KCRMSUFSZZDSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-36-24-9-3-2-8-23(24)31-14-16-32(17-15-31)27(33)20-11-12-22(21(28)18-20)30-37(34,35)25-10-4-6-19-7-5-13-29-26(19)25/h2-13,18,30H,14-17H2,1H3.
What are the key properties of N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 520.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).