4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C34H30N6O4S — CID 21255329

IUPAC4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C2CCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C34H30N6O4S/c35-23-27-6-8-28(9-7-27)31(41)20-32-38-34(21-25-10-15-36-16-11-25,22-26-12-17-37-18-13-26)33(42)40(32)29-14-19-39(24-29)45(43,44)30-4-2-1-3-5-30/h1-13,15-18,20,29,38H,14,19,21-22,24H2/b32-20+
InChIKeyZCELMGRHEPXAKX-UZWMFBFFSA-N
MW618.72 g/mol
LogP3.49
Rot. Bonds9

About 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 21255329) has the molecular formula C34H30N6O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID21255329
Molecular FormulaC34H30N6O4S
Molecular Weight618.72 g/mol
Exact Mass618.20
IUPAC Name4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C2CCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C34H30N6O4S/c35-23-27-6-8-28(9-7-27)31(41)20-32-38-34(21-25-10-15-36-16-11-25,22-26-12-17-37-18-13-26)33(42)40(32)29-14-19-39(24-29)45(43,44)30-4-2-1-3-5-30/h1-13,15-18,20,29,38H,14,19,21-22,24H2/b32-20+
InChIKeyZCELMGRHEPXAKX-UZWMFBFFSA-N
XLogP3.49
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 21255329) is 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is N#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C2CCN(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is ZCELMGRHEPXAKX-UZWMFBFFSA-N. The full InChI is InChI=1S/C34H30N6O4S/c35-23-27-6-8-28(9-7-27)31(41)20-32-38-34(21-25-10-15-36-16-11-25,22-26-12-17-37-18-13-26)33(42)40(32)29-14-19-39(24-29)45(43,44)30-4-2-1-3-5-30/h1-13,15-18,20,29,38H,14,19,21-22,24H2/b32-20+.
What are the key properties of 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 618.72 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 21255329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).