5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C30H28N2O4S — CID 67221545

IUPAC5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESO=C(O)N1CCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2C(Cc2ccccc2)C1
InChIInChI=1S/C30H28N2O4S/c33-30(34)32-18-17-25-20-27(13-16-29(25)26(21-32)19-22-7-3-1-4-8-22)31-37(35,36)28-14-11-24(12-15-28)23-9-5-2-6-10-23/h1-16,20,26,31H,17-19,21H2,(H,33,34)
InChIKeyNBCVKXXUQNGHKT-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.02
Rot. Bonds6

About 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 67221545) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID67221545
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESO=C(O)N1CCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2C(Cc2ccccc2)C1
InChIInChI=1S/C30H28N2O4S/c33-30(34)32-18-17-25-20-27(13-16-29(25)26(21-32)19-22-7-3-1-4-8-22)31-37(35,36)28-14-11-24(12-15-28)23-9-5-2-6-10-23/h1-16,20,26,31H,17-19,21H2,(H,33,34)
InChIKeyNBCVKXXUQNGHKT-UHFFFAOYSA-N
XLogP6.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzenesulfonamide
CID 58015357
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CID 16943910
N'-[[6-(benzenesulfonamido)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N,N-dimethylethanimidamide
CID 68836798
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
N-(1-benzoyl-2,3-dihydroindol-5-yl)-4-methylbenzenesulfonamide
CID 112506160
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
N-benzyl-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386320
6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447420
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]propanoate
CID 8009335

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 67221545) is 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is O=C(O)N1CCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2C(Cc2ccccc2)C1.
What is the InChIKey of 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is NBCVKXXUQNGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c33-30(34)32-18-17-25-20-27(13-16-29(25)26(21-32)19-22-7-3-1-4-8-22)31-37(35,36)28-14-11-24(12-15-28)23-9-5-2-6-10-23/h1-16,20,26,31H,17-19,21H2,(H,33,34).
What are the key properties of 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 512.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-[(4-phenylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 67221545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).