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

C28H29N5O5S — CID 59634917

IUPACN-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cccnc2OC)CC1
InChIInChI=1S/C28H29N5O5S/c1-37-24-18-22(31-39(35,36)25-9-3-6-20-7-4-12-29-26(20)25)10-11-23(24)28(34)33-16-14-32(15-17-33)19-21-8-5-13-30-27(21)38-2/h3-13,18,31H,14-17,19H2,1-2H3
InChIKeyNJLWDHFWORDIIR-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.41
Rot. Bonds8

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

N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634917) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634917
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC NameN-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cccnc2OC)CC1
InChIInChI=1S/C28H29N5O5S/c1-37-24-18-22(31-39(35,36)25-9-3-6-20-7-4-12-29-26(20)25)10-11-23(24)28(34)33-16-14-32(15-17-33)19-21-8-5-13-30-27(21)38-2/h3-13,18,31H,14-17,19H2,1-2H3
InChIKeyNJLWDHFWORDIIR-UHFFFAOYSA-N
XLogP3.41
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634917) is N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cccnc2OC)CC1.
What is the InChIKey of N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is NJLWDHFWORDIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-37-24-18-22(31-39(35,36)25-9-3-6-20-7-4-12-29-26(20)25)10-11-23(24)28(34)33-16-14-32(15-17-33)19-21-8-5-13-30-27(21)38-2/h3-13,18,31H,14-17,19H2,1-2H3.
What are the key properties of N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 547.64 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).