1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide

C18H29N3O4S — CID 152767830

IUPAC1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCNC(=O)C1(CCC)C=C(S(=O)(=O)N2CCCC2)C=C(C(N)=O)C1
InChIInChI=1S/C18H29N3O4S/c1-3-7-18(17(23)20-8-4-2)12-14(16(19)22)11-15(13-18)26(24,25)21-9-5-6-10-21/h11,13H,3-10,12H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyOYXUOIJKHJVZHW-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.42
Rot. Bonds8

About 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide

1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152767830) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID152767830
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCNC(=O)C1(CCC)C=C(S(=O)(=O)N2CCCC2)C=C(C(N)=O)C1
InChIInChI=1S/C18H29N3O4S/c1-3-7-18(17(23)20-8-4-2)12-14(16(19)22)11-15(13-18)26(24,25)21-9-5-6-10-21/h11,13H,3-10,12H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyOYXUOIJKHJVZHW-UHFFFAOYSA-N
XLogP1.42
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 152767830) is 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCNC(=O)C1(CCC)C=C(S(=O)(=O)N2CCCC2)C=C(C(N)=O)C1.
What is the InChIKey of 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is OYXUOIJKHJVZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-3-7-18(17(23)20-8-4-2)12-14(16(19)22)11-15(13-18)26(24,25)21-9-5-6-10-21/h11,13H,3-10,12H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 383.51 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152767830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).