1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C15H21N5O5S — CID 86266949

IUPAC1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CN3C(=O)CCC3=O)CC2)cn1
InChIInChI=1S/C15H21N5O5S/c1-17-10-12(9-16-17)26(24,25)19-6-2-5-18(7-8-19)15(23)11-20-13(21)3-4-14(20)22/h9-10H,2-8,11H2,1H3
InChIKeyDJKXAXGQOWHVSW-UHFFFAOYSA-N
MW383.43 g/mol
LogP-1.21
Rot. Bonds4

About 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 86266949) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID86266949
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CN3C(=O)CCC3=O)CC2)cn1
InChIInChI=1S/C15H21N5O5S/c1-17-10-12(9-16-17)26(24,25)19-6-2-5-18(7-8-19)15(23)11-20-13(21)3-4-14(20)22/h9-10H,2-8,11H2,1H3
InChIKeyDJKXAXGQOWHVSW-UHFFFAOYSA-N
XLogP-1.21
TPSA112.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 86266949) is 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is Cn1cc(S(=O)(=O)N2CCCN(C(=O)CN3C(=O)CCC3=O)CC2)cn1.
What is the InChIKey of 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is DJKXAXGQOWHVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-17-10-12(9-16-17)26(24,25)19-6-2-5-18(7-8-19)15(23)11-20-13(21)3-4-14(20)22/h9-10H,2-8,11H2,1H3.
What are the key properties of 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 383.43 g/mol, XLogP of -1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 86266949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).