N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C27H28N2O5S — CID 53097351

IUPACN-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C2CCCC2)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C27H28N2O5S/c1-17-8-11-20(12-9-17)33-25-16-24-21(27(30)28-22-14-18(2)10-13-23(22)34-24)15-26(25)35(31,32)29(3)19-6-4-5-7-19/h8-16,19H,4-7H2,1-3H3,(H,28,30)
InChIKeyVOGGYAZQXZZFCR-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.02
Rot. Bonds5

About N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53097351) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53097351
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C2CCCC2)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C27H28N2O5S/c1-17-8-11-20(12-9-17)33-25-16-24-21(27(30)28-22-14-18(2)10-13-23(22)34-24)15-26(25)35(31,32)29(3)19-6-4-5-7-19/h8-16,19H,4-7H2,1-3H3,(H,28,30)
InChIKeyVOGGYAZQXZZFCR-UHFFFAOYSA-N
XLogP6.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 53097351) is N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C2CCCC2)C(=O)Nc2cc(C)ccc2O3)cc1.
What is the InChIKey of N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is VOGGYAZQXZZFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-17-8-11-20(12-9-17)33-25-16-24-21(27(30)28-22-14-18(2)10-13-23(22)34-24)15-26(25)35(31,32)29(3)19-6-4-5-7-19/h8-16,19H,4-7H2,1-3H3,(H,28,30).
What are the key properties of N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 492.60 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53097351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).