N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H23F3N4O5S — CID 59635064

IUPACN-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C28H23F3N4O5S/c1-40-22-16-18(33-41(38,39)23-6-2-4-17-5-3-11-32-26(17)23)7-8-19(22)27(36)34-12-14-35(15-13-34)28(37)20-9-10-21(29)25(31)24(20)30/h2-11,16,33H,12-15H2,1H3
InChIKeySPEBGFRAMVGCPW-UHFFFAOYSA-N
MW584.58 g/mol
LogP4.06
Rot. Bonds6

About N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635064) has the molecular formula C28H23F3N4O5S and a molecular weight of 584.58 g/mol. Its IUPAC name is N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635064
Molecular FormulaC28H23F3N4O5S
Molecular Weight584.58 g/mol
Exact Mass584.13
IUPAC NameN-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C28H23F3N4O5S/c1-40-22-16-18(33-41(38,39)23-6-2-4-17-5-3-11-32-26(17)23)7-8-19(22)27(36)34-12-14-35(15-13-34)28(37)20-9-10-21(29)25(31)24(20)30/h2-11,16,33H,12-15H2,1H3
InChIKeySPEBGFRAMVGCPW-UHFFFAOYSA-N
XLogP4.06
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635064) is N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is SPEBGFRAMVGCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O5S/c1-40-22-16-18(33-41(38,39)23-6-2-4-17-5-3-11-32-26(17)23)7-8-19(22)27(36)34-12-14-35(15-13-34)28(37)20-9-10-21(29)25(31)24(20)30/h2-11,16,33H,12-15H2,1H3.
What are the key properties of N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 584.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[4-(2,3,4-trifluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).