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

C28H28N4O5S — CID 134404452

IUPACN-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(O)ccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H28N4O5S/c1-37-25-18-24(33)12-9-22(25)19-31-14-16-32(17-15-31)28(34)21-7-10-23(11-8-21)30-38(35,36)26-6-2-4-20-5-3-13-29-27(20)26/h2-13,18,30,33H,14-17,19H2,1H3
InChIKeyLOJVMQNYJWATGQ-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.71
Rot. Bonds7

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

N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 134404452) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID134404452
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC NameN-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(O)ccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H28N4O5S/c1-37-25-18-24(33)12-9-22(25)19-31-14-16-32(17-15-31)28(34)21-7-10-23(11-8-21)30-38(35,36)26-6-2-4-20-5-3-13-29-27(20)26/h2-13,18,30,33H,14-17,19H2,1H3
InChIKeyLOJVMQNYJWATGQ-UHFFFAOYSA-N
XLogP3.71
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 134404452) is N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(O)ccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LOJVMQNYJWATGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-37-25-18-24(33)12-9-22(25)19-31-14-16-32(17-15-31)28(34)21-7-10-23(11-8-21)30-38(35,36)26-6-2-4-20-5-3-13-29-27(20)26/h2-13,18,30,33H,14-17,19H2,1H3.
What are the key properties of N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 532.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).