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

C31H37N3O2S — CID 69449840

IUPAC3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C31H37N3O2S/c35-37(36,31-14-11-26(12-15-31)25-6-2-1-3-7-25)34-22-20-33(21-23-34)30-13-10-27-16-18-32(19-17-28(27)24-30)29-8-4-5-9-29/h1-3,6-7,10-15,24,29H,4-5,8-9,16-23H2
InChIKeyCMRRCFFCPHGNFT-UHFFFAOYSA-N
MW515.72 g/mol
LogP5.21
Rot. Bonds5

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

3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 69449840) has the molecular formula C31H37N3O2S and a molecular weight of 515.72 g/mol. Its IUPAC name is 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID69449840
Molecular FormulaC31H37N3O2S
Molecular Weight515.72 g/mol
Exact Mass515.26
IUPAC Name3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C31H37N3O2S/c35-37(36,31-14-11-26(12-15-31)25-6-2-1-3-7-25)34-22-20-33(21-23-34)30-13-10-27-16-18-32(19-17-28(27)24-30)29-8-4-5-9-29/h1-3,6-7,10-15,24,29H,4-5,8-9,16-23H2
InChIKeyCMRRCFFCPHGNFT-UHFFFAOYSA-N
XLogP5.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69453174
3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
CID 69452466
6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one
CID 87839126
7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine
CID 69448307
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4-phenylpiperazine
CID 1333953
2-benzyl-1-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 69448723
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-piperidin-1-ylpiperidine
CID 71890474
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 58940722
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 3192476
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine (CID 69449840) is 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.
What is the InChIKey of 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is CMRRCFFCPHGNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2S/c35-37(36,31-14-11-26(12-15-31)25-6-2-1-3-7-25)34-22-20-33(21-23-34)30-13-10-27-16-18-32(19-17-28(27)24-30)29-8-4-5-9-29/h1-3,6-7,10-15,24,29H,4-5,8-9,16-23H2.
What are the key properties of 3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 515.72 g/mol, XLogP of 5.21, 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-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 69449840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).