2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide

C30H40F3N5O3S — CID 123945547

IUPAC2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
SMILESCCC(C/C=N/C1=CCC(C)(C)CC1)CN1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)NCC(F)(F)F)c3)cc2C1
InChIInChI=1S/C30H40F3N5O3S/c1-4-21(9-12-35-25-7-10-29(2,3)11-8-25)18-38-13-14-41-26-6-5-22(15-24(26)19-38)23-16-27(28(34)36-17-23)42(39,40)37-20-30(31,32)33/h5-7,12,15-17,21,37H,4,8-11,13-14,18-20H2,1-3H3,(H2,34,36)/b35-12+
InChIKeyXQXVFKUINLFXBO-RHQFVSDJSA-N
MW607.74 g/mol
LogP5.95
Rot. Bonds10

About 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide

2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide (PubChem CID 123945547) has the molecular formula C30H40F3N5O3S and a molecular weight of 607.74 g/mol. Its IUPAC name is 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
PubChem CID123945547
Molecular FormulaC30H40F3N5O3S
Molecular Weight607.74 g/mol
Exact Mass607.28
IUPAC Name2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
SMILESCCC(C/C=N/C1=CCC(C)(C)CC1)CN1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)NCC(F)(F)F)c3)cc2C1
InChIInChI=1S/C30H40F3N5O3S/c1-4-21(9-12-35-25-7-10-29(2,3)11-8-25)18-38-13-14-41-26-6-5-22(15-24(26)19-38)23-16-27(28(34)36-17-23)42(39,40)37-20-30(31,32)33/h5-7,12,15-17,21,37H,4,8-11,13-14,18-20H2,1-3H3,(H2,34,36)/b35-12+
InChIKeyXQXVFKUINLFXBO-RHQFVSDJSA-N
XLogP5.95
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide (CID 123945547) is 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide is CCC(C/C=N/C1=CCC(C)(C)CC1)CN1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)NCC(F)(F)F)c3)cc2C1.
What is the InChIKey of 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
The InChIKey is XQXVFKUINLFXBO-RHQFVSDJSA-N. The full InChI is InChI=1S/C30H40F3N5O3S/c1-4-21(9-12-35-25-7-10-29(2,3)11-8-25)18-38-13-14-41-26-6-5-22(15-24(26)19-38)23-16-27(28(34)36-17-23)42(39,40)37-20-30(31,32)33/h5-7,12,15-17,21,37H,4,8-11,13-14,18-20H2,1-3H3,(H2,34,36)/b35-12+.
What are the key properties of 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide has a molecular weight of 607.74 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[4-(4,4-dimethylcyclohexen-1-yl)imino-2-ethylbutyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 123945547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).