N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide

C27H28FN5O4S — CID 129042823

IUPACN-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3F)CC2)ccc1NS(=O)(=O)C1=CC=CC2=CC=CNC21
InChIInChI=1S/C27H28FN5O4S/c1-37-24-16-20(27(34)33-14-12-32(13-15-33)18-21-9-11-29-17-22(21)28)7-8-23(24)31-38(35,36)25-6-2-4-19-5-3-10-30-26(19)25/h2-11,16-17,26,30-31H,12-15,18H2,1H3
InChIKeyRBIOCUQWFRLSCC-UHFFFAOYSA-N
MW537.62 g/mol
LogP2.79
Rot. Bonds7

About N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide

N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide (PubChem CID 129042823) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide
PubChem CID129042823
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC NameN-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3F)CC2)ccc1NS(=O)(=O)C1=CC=CC2=CC=CNC21
InChIInChI=1S/C27H28FN5O4S/c1-37-24-16-20(27(34)33-14-12-32(13-15-33)18-21-9-11-29-17-22(21)28)7-8-23(24)31-38(35,36)25-6-2-4-19-5-3-10-30-26(19)25/h2-11,16-17,26,30-31H,12-15,18H2,1H3
InChIKeyRBIOCUQWFRLSCC-UHFFFAOYSA-N
XLogP2.79
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide (CID 129042823) is N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(Cc3ccncc3F)CC2)ccc1NS(=O)(=O)C1=CC=CC2=CC=CNC21.
What is the InChIKey of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide?
The InChIKey is RBIOCUQWFRLSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-37-24-16-20(27(34)33-14-12-32(13-15-33)18-21-9-11-29-17-22(21)28)7-8-23(24)31-38(35,36)25-6-2-4-19-5-3-10-30-26(19)25/h2-11,16-17,26,30-31H,12-15,18H2,1H3.
What are the key properties of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide?
N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide has a molecular weight of 537.62 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide is sourced from PubChem (CID 129042823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).