methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate

C24H27N3O6S — CID 169137471

IUPACmethyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2N=C(N)C1
InChIInChI=1S/C24H27N3O6S/c1-4-12-27(33-5-2)23(28)18-13-17-8-11-20(15-21(17)26-22(25)14-18)34(30,31)19-9-6-16(7-10-19)24(29)32-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,25,26)
InChIKeyPJYRDMAYNNRDHH-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.27
Rot. Bonds8

About methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate

methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate (PubChem CID 169137471) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
PubChem CID169137471
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Namemethyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2N=C(N)C1
InChIInChI=1S/C24H27N3O6S/c1-4-12-27(33-5-2)23(28)18-13-17-8-11-20(15-21(17)26-22(25)14-18)34(30,31)19-9-6-16(7-10-19)24(29)32-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,25,26)
InChIKeyPJYRDMAYNNRDHH-UHFFFAOYSA-N
XLogP3.27
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
CID 169137476
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 167111272
2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163402701
5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 178176458
2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163402968
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167207475
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 163402857
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 174186574
2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 178176565
5-amino-N-ethoxy-2-methyl-N-propyl-6H-pyrazolo[4,3-b]azepine-7-carboxamide;ethane
CID 162731249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate (CID 169137471) is methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate is CCCN(OCC)C(=O)C1=Cc2ccc(S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2N=C(N)C1.
What is the InChIKey of methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate?
The InChIKey is PJYRDMAYNNRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-4-12-27(33-5-2)23(28)18-13-17-8-11-20(15-21(17)26-22(25)14-18)34(30,31)19-9-6-16(7-10-19)24(29)32-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,25,26).
What are the key properties of methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate?
methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate has a molecular weight of 485.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate is sourced from PubChem (CID 169137471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).