2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C20H20N4O4S2 — CID 135512380

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O4S2/c25-18(14-29-20-21-17-9-5-4-8-16(17)19(26)22-20)23-10-12-24(13-11-23)30(27,28)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,22,26)
InChIKeyOAFSUZYIMKSMMA-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135512380) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135512380
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O4S2/c25-18(14-29-20-21-17-9-5-4-8-16(17)19(26)22-20)23-10-12-24(13-11-23)30(27,28)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,22,26)
InChIKeyOAFSUZYIMKSMMA-UHFFFAOYSA-N
XLogP1.55
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135512380) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is OAFSUZYIMKSMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c25-18(14-29-20-21-17-9-5-4-8-16(17)19(26)22-20)23-10-12-24(13-11-23)30(27,28)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,22,26).
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 444.54 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135512380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).