N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

C29H29FN4O5S — CID 59635003

IUPACN-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3OC)CC2)c(F)c1
InChIInChI=1S/C29H29FN4O5S/c1-38-23-10-8-21(25(30)18-23)19-33-13-15-34(16-14-33)29(35)24-11-9-22(17-26(24)39-2)32-40(36,37)27-7-3-5-20-6-4-12-31-28(20)27/h3-12,17-18,32H,13-16,19H2,1-2H3
InChIKeyPSAQJGNSGUSASG-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.15
Rot. Bonds8

About N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59635003) has the molecular formula C29H29FN4O5S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59635003
Molecular FormulaC29H29FN4O5S
Molecular Weight564.64 g/mol
Exact Mass564.18
IUPAC NameN-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3OC)CC2)c(F)c1
InChIInChI=1S/C29H29FN4O5S/c1-38-23-10-8-21(25(30)18-23)19-33-13-15-34(16-14-33)29(35)24-11-9-22(17-26(24)39-2)32-40(36,37)27-7-3-5-20-6-4-12-31-28(20)27/h3-12,17-18,32H,13-16,19H2,1-2H3
InChIKeyPSAQJGNSGUSASG-UHFFFAOYSA-N
XLogP4.15
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 59635003) is N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3OC)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is PSAQJGNSGUSASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5S/c1-38-23-10-8-21(25(30)18-23)19-33-13-15-34(16-14-33)29(35)24-11-9-22(17-26(24)39-2)32-40(36,37)27-7-3-5-20-6-4-12-31-28(20)27/h3-12,17-18,32H,13-16,19H2,1-2H3.
What are the key properties of N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 564.64 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).