N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

C28H24F2N4O5S — CID 59634984

IUPACN-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C28H24F2N4O5S/c1-39-23-17-19(32-40(37,38)24-9-2-5-18-6-4-12-31-26(18)24)10-11-20(23)27(35)33-13-15-34(16-14-33)28(36)25-21(29)7-3-8-22(25)30/h2-12,17,32H,13-16H2,1H3
InChIKeyXYCCLDAVUIQOPP-UHFFFAOYSA-N
MW566.59 g/mol
LogP3.92
Rot. Bonds6

About N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59634984) has the molecular formula C28H24F2N4O5S and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59634984
Molecular FormulaC28H24F2N4O5S
Molecular Weight566.59 g/mol
Exact Mass566.14
IUPAC NameN-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C28H24F2N4O5S/c1-39-23-17-19(32-40(37,38)24-9-2-5-18-6-4-12-31-26(18)24)10-11-20(23)27(35)33-13-15-34(16-14-33)28(36)25-21(29)7-3-8-22(25)30/h2-12,17,32H,13-16H2,1H3
InChIKeyXYCCLDAVUIQOPP-UHFFFAOYSA-N
XLogP3.92
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 59634984) is N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is XYCCLDAVUIQOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O5S/c1-39-23-17-19(32-40(37,38)24-9-2-5-18-6-4-12-31-26(18)24)10-11-20(23)27(35)33-13-15-34(16-14-33)28(36)25-21(29)7-3-8-22(25)30/h2-12,17,32H,13-16H2,1H3.
What are the key properties of N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 566.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).