4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide

C30H28N6O3S — CID 11960148

IUPAC4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1N1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28N6O3S/c37-40(38,27-14-12-26(13-15-27)39-25-7-2-1-3-8-25)34-29-30(32-17-16-31-29)36-20-18-35(19-21-36)22-24-11-10-23-6-4-5-9-28(23)33-24/h1-17H,18-22H2,(H,31,34)
InChIKeyZGNFSQOWZVCFES-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.94
Rot. Bonds8

About 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide

4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 11960148) has the molecular formula C30H28N6O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide
PubChem CID11960148
Molecular FormulaC30H28N6O3S
Molecular Weight552.66 g/mol
Exact Mass552.19
IUPAC Name4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1N1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28N6O3S/c37-40(38,27-14-12-26(13-15-27)39-25-7-2-1-3-8-25)34-29-30(32-17-16-31-29)36-20-18-35(19-21-36)22-24-11-10-23-6-4-5-9-28(23)33-24/h1-17H,18-22H2,(H,31,34)
InChIKeyZGNFSQOWZVCFES-UHFFFAOYSA-N
XLogP4.94
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide (CID 11960148) is 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nccnc1N1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is ZGNFSQOWZVCFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S/c37-40(38,27-14-12-26(13-15-27)39-25-7-2-1-3-8-25)34-29-30(32-17-16-31-29)36-20-18-35(19-21-36)22-24-11-10-23-6-4-5-9-28(23)33-24/h1-17H,18-22H2,(H,31,34).
What are the key properties of 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide?
4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 552.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[3-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11960148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).