6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one

C28H33N3O4S — CID 87839126

IUPAC6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one
SMILESO=c1ccc2cc(S(=O)(=O)N3CCN(c4ccc5c(c4)CCN(C4CCCC4)CC5)CC3)ccc2o1
InChIInChI=1S/C28H33N3O4S/c32-28-10-6-23-20-26(8-9-27(23)35-28)36(33,34)31-17-15-30(16-18-31)25-7-5-21-11-13-29(14-12-22(21)19-25)24-3-1-2-4-24/h5-10,19-20,24H,1-4,11-18H2
InChIKeyXEFRISDPWVZTTN-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.65
Rot. Bonds4

About 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one

6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one (PubChem CID 87839126) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one.

Molecular Properties

Compound Name6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one
PubChem CID87839126
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one
SMILESO=c1ccc2cc(S(=O)(=O)N3CCN(c4ccc5c(c4)CCN(C4CCCC4)CC5)CC3)ccc2o1
InChIInChI=1S/C28H33N3O4S/c32-28-10-6-23-20-26(8-9-27(23)35-28)36(33,34)31-17-15-30(16-18-31)25-7-5-21-11-13-29(14-12-22(21)19-25)24-3-1-2-4-24/h5-10,19-20,24H,1-4,11-18H2
InChIKeyXEFRISDPWVZTTN-UHFFFAOYSA-N
XLogP3.65
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one 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

3-cyclopentyl-7-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
CID 69449840
6-(4-phenylpiperazin-1-yl)sulfonylchromen-2-one
CID 1248585
6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine
CID 69448307
6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one
CID 146075208
6-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylchromen-2-one
CID 120714302
6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylchromen-2-one
CID 2987419
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
CID 69452466
6-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 35405989
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407
6-pyrrolidin-1-ylchromen-2-one
CID 168512411

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one?
The IUPAC name of 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one (CID 87839126) is 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one.
What is the SMILES notation for 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one?
The canonical SMILES for 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one is O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccc5c(c4)CCN(C4CCCC4)CC5)CC3)ccc2o1.
What is the InChIKey of 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one?
The InChIKey is XEFRISDPWVZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c32-28-10-6-23-20-26(8-9-27(23)35-28)36(33,34)31-17-15-30(16-18-31)25-7-5-21-11-13-29(14-12-22(21)19-25)24-3-1-2-4-24/h5-10,19-20,24H,1-4,11-18H2.
What are the key properties of 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one?
6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one has a molecular weight of 507.66 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]sulfonylchromen-2-one is sourced from PubChem (CID 87839126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).