N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H30N4O6S — CID 59634978

IUPACN-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(O)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H30N4O6S/c1-38-23-17-25(34)24(26(18-23)39-2)19-32-13-15-33(16-14-32)29(35)21-8-10-22(11-9-21)31-40(36,37)27-7-3-5-20-6-4-12-30-28(20)27/h3-12,17-18,31,34H,13-16,19H2,1-2H3
InChIKeyQINHJLKEDAAIFF-UHFFFAOYSA-N
MW562.65 g/mol
LogP3.72
Rot. Bonds8

About N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634978) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634978
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC NameN-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(O)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H30N4O6S/c1-38-23-17-25(34)24(26(18-23)39-2)19-32-13-15-33(16-14-32)29(35)21-8-10-22(11-9-21)31-40(36,37)27-7-3-5-20-6-4-12-30-28(20)27/h3-12,17-18,31,34H,13-16,19H2,1-2H3
InChIKeyQINHJLKEDAAIFF-UHFFFAOYSA-N
XLogP3.72
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634978) is N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(O)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is QINHJLKEDAAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-38-23-17-25(34)24(26(18-23)39-2)19-32-13-15-33(16-14-32)29(35)21-8-10-22(11-9-21)31-40(36,37)27-7-3-5-20-6-4-12-30-28(20)27/h3-12,17-18,31,34H,13-16,19H2,1-2H3.
What are the key properties of N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 562.65 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).