4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide

C25H25N3O4S — CID 89203964

IUPAC4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
SMILESC=C1C[C@H](C2C=C(Oc3cccc(OC)c3)C(C#N)=CC2)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N3O4S/c1-17-12-20(16-28(17)21-8-10-24(11-9-21)33(27,29)30)18-6-7-19(15-26)25(13-18)32-23-5-3-4-22(14-23)31-2/h3-5,7-11,13-14,18,20H,1,6,12,16H2,2H3,(H2,27,29,30)/t18?,20-/m0/s1
InChIKeyVKKUCVDCLLPUQG-IJHRGXPZSA-N
MW463.56 g/mol
LogP4.12
Rot. Bonds6

About 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide

4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide (PubChem CID 89203964) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
PubChem CID89203964
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
SMILESC=C1C[C@H](C2C=C(Oc3cccc(OC)c3)C(C#N)=CC2)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N3O4S/c1-17-12-20(16-28(17)21-8-10-24(11-9-21)33(27,29)30)18-6-7-19(15-26)25(13-18)32-23-5-3-4-22(14-23)31-2/h3-5,7-11,13-14,18,20H,1,6,12,16H2,2H3,(H2,27,29,30)/t18?,20-/m0/s1
InChIKeyVKKUCVDCLLPUQG-IJHRGXPZSA-N
XLogP4.12
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide (CID 89203964) is 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide is C=C1C[C@H](C2C=C(Oc3cccc(OC)c3)C(C#N)=CC2)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is VKKUCVDCLLPUQG-IJHRGXPZSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17-12-20(16-28(17)21-8-10-24(11-9-21)33(27,29)30)18-6-7-19(15-26)25(13-18)32-23-5-3-4-22(14-23)31-2/h3-5,7-11,13-14,18,20H,1,6,12,16H2,2H3,(H2,27,29,30)/t18?,20-/m0/s1.
What are the key properties of 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide?
4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[4-cyano-3-(3-methoxyphenoxy)cyclohexa-2,4-dien-1-yl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 89203964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).