4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide

C21H27N3O4S — CID 75299538

IUPAC4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide
SMILESCCN(CC)C(=O)C1CC(S(=O)(=O)c2ccccc2)CC1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H27N3O4S/c1-3-24(4-2)20(26)18-13-16(29(27,28)15-8-6-5-7-9-15)12-17(18)19(25)23-21(14-22)10-11-21/h5-9,16-18H,3-4,10-13H2,1-2H3,(H,23,25)
InChIKeyCWLNYMBCDLYKQM-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.90
Rot. Bonds7

About 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide

4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide (PubChem CID 75299538) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide
PubChem CID75299538
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide
SMILESCCN(CC)C(=O)C1CC(S(=O)(=O)c2ccccc2)CC1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H27N3O4S/c1-3-24(4-2)20(26)18-13-16(29(27,28)15-8-6-5-7-9-15)12-17(18)19(25)23-21(14-22)10-11-21/h5-9,16-18H,3-4,10-13H2,1-2H3,(H,23,25)
InChIKeyCWLNYMBCDLYKQM-UHFFFAOYSA-N
XLogP1.90
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide?
The IUPAC name of 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide (CID 75299538) is 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide is CCN(CC)C(=O)C1CC(S(=O)(=O)c2ccccc2)CC1C(=O)NC1(C#N)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide?
The InChIKey is CWLNYMBCDLYKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-24(4-2)20(26)18-13-16(29(27,28)15-8-6-5-7-9-15)12-17(18)19(25)23-21(14-22)10-11-21/h5-9,16-18H,3-4,10-13H2,1-2H3,(H,23,25).
What are the key properties of 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide?
4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide has a molecular weight of 417.53 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 75299538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).