3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine

C27H35N3O2S — CID 69452466

IUPAC3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C27H35N3O2S/c31-33(32,21-14-23-6-2-1-3-7-23)30-19-17-29(18-20-30)27-11-10-24-12-15-28(16-13-25(24)22-27)26-8-4-5-9-26/h1-3,6-7,10-11,14,21-22,26H,4-5,8-9,12-13,15-20H2/b21-14+
InChIKeyWKZPAVKSYXKEGV-KGENOOAVSA-N
MW465.66 g/mol
LogP4.15
Rot. Bonds5

About 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine

3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 69452466) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID69452466
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C27H35N3O2S/c31-33(32,21-14-23-6-2-1-3-7-23)30-19-17-29(18-20-30)27-11-10-24-12-15-28(16-13-25(24)22-27)26-8-4-5-9-26/h1-3,6-7,10-11,14,21-22,26H,4-5,8-9,12-13,15-20H2/b21-14+
InChIKeyWKZPAVKSYXKEGV-KGENOOAVSA-N
XLogP4.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine (CID 69452466) is 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine is O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.
What is the InChIKey of 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is WKZPAVKSYXKEGV-KGENOOAVSA-N. The full InChI is InChI=1S/C27H35N3O2S/c31-33(32,21-14-23-6-2-1-3-7-23)30-19-17-29(18-20-30)27-11-10-24-12-15-28(16-13-25(24)22-27)26-8-4-5-9-26/h1-3,6-7,10-11,14,21-22,26H,4-5,8-9,12-13,15-20H2/b21-14+.
What are the key properties of 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 465.66 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 69452466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).