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

C27H36BrN3O2S — CID 69448307

IUPAC7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C27H36BrN3O2S/c1-2-21-19-24(28)8-10-27(21)34(32,33)31-17-15-30(16-18-31)26-9-7-22-11-13-29(14-12-23(22)20-26)25-5-3-4-6-25/h7-10,19-20,25H,2-6,11-18H2,1H3
InChIKeyPFQKMWAEZYZXHI-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.87
Rot. Bonds5

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

7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 69448307) has the molecular formula C27H36BrN3O2S and a molecular weight of 546.58 g/mol. Its IUPAC name is 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID69448307
Molecular FormulaC27H36BrN3O2S
Molecular Weight546.58 g/mol
Exact Mass545.17
IUPAC Name7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C27H36BrN3O2S/c1-2-21-19-24(28)8-10-27(21)34(32,33)31-17-15-30(16-18-31)26-9-7-22-11-13-29(14-12-23(22)20-26)25-5-3-4-6-25/h7-10,19-20,25H,2-6,11-18H2,1H3
InChIKeyPFQKMWAEZYZXHI-UHFFFAOYSA-N
XLogP4.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.87
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 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine (CID 69448307) is 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine is CCc1cc(Br)ccc1S(=O)(=O)N1CCN(c2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.
What is the InChIKey of 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PFQKMWAEZYZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O2S/c1-2-21-19-24(28)8-10-27(21)34(32,33)31-17-15-30(16-18-31)26-9-7-22-11-13-29(14-12-23(22)20-26)25-5-3-4-6-25/h7-10,19-20,25H,2-6,11-18H2,1H3.
What are the key properties of 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 546.58 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 69448307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).