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

C30H27F3N4O5S — CID 129043281

IUPACN-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C30H27F3N4O5S/c1-19-22(8-4-9-25(19)42-2)29(39)37-16-14-36(15-17-37)28(38)21-11-12-24(23(18-21)30(31,32)33)35-43(40,41)26-10-3-6-20-7-5-13-34-27(20)26/h3-13,18,35H,14-17H2,1-2H3
InChIKeyBYPCEZVGZVNXNB-UHFFFAOYSA-N
MW612.63 g/mol
LogP4.97
Rot. Bonds6

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

N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (PubChem CID 129043281) has the molecular formula C30H27F3N4O5S and a molecular weight of 612.63 g/mol. Its IUPAC name is N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
PubChem CID129043281
Molecular FormulaC30H27F3N4O5S
Molecular Weight612.63 g/mol
Exact Mass612.17
IUPAC NameN-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C30H27F3N4O5S/c1-19-22(8-4-9-25(19)42-2)29(39)37-16-14-36(15-17-37)28(38)21-11-12-24(23(18-21)30(31,32)33)35-43(40,41)26-10-3-6-20-7-5-13-34-27(20)26/h3-13,18,35H,14-17H2,1-2H3
InChIKeyBYPCEZVGZVNXNB-UHFFFAOYSA-N
XLogP4.97
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (CID 129043281) is N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is BYPCEZVGZVNXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O5S/c1-19-22(8-4-9-25(19)42-2)29(39)37-16-14-36(15-17-37)28(38)21-11-12-24(23(18-21)30(31,32)33)35-43(40,41)26-10-3-6-20-7-5-13-34-27(20)26/h3-13,18,35H,14-17H2,1-2H3.
What are the key properties of N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 612.63 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methoxy-2-methylbenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129043281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).