2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile

C20H23N5O5S2 — CID 2998781

IUPAC2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
InChIInChI=1S/C20H23N5O5S2/c21-15-17-3-1-2-4-19(17)32(28,29)24-9-7-23(8-10-24)20-6-5-18(16-22-20)31(26,27)25-11-13-30-14-12-25/h1-6,16H,7-14H2
InChIKeyQICVRXOTRQFQID-UHFFFAOYSA-N
MW477.57 g/mol
LogP0.49
Rot. Bonds5

About 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 2998781) has the molecular formula C20H23N5O5S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID2998781
Molecular FormulaC20H23N5O5S2
Molecular Weight477.57 g/mol
Exact Mass477.11
IUPAC Name2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
InChIInChI=1S/C20H23N5O5S2/c21-15-17-3-1-2-4-19(17)32(28,29)24-9-7-23(8-10-24)20-6-5-18(16-22-20)31(26,27)25-11-13-30-14-12-25/h1-6,16H,7-14H2
InChIKeyQICVRXOTRQFQID-UHFFFAOYSA-N
XLogP0.49
TPSA123.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile (CID 2998781) is 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1.
What is the InChIKey of 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QICVRXOTRQFQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S2/c21-15-17-3-1-2-4-19(17)32(28,29)24-9-7-23(8-10-24)20-6-5-18(16-22-20)31(26,27)25-11-13-30-14-12-25/h1-6,16H,7-14H2.
What are the key properties of 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 477.57 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 2998781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).