N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C25H27F3N2O4S — CID 67228824

IUPACN-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O2S.C2HF3O2/c1-2-13-25-14-11-19-7-9-22(16-21(19)12-15-25)24-28(26,27)23-10-8-18-5-3-4-6-20(18)17-23;3-2(4,5)1(6)7/h3-10,16-17,24H,2,11-15H2,1H3;(H,6,7)
InChIKeyLTZGKVDRGSOMHM-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.08
Rot. Bonds5

About N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67228824) has the molecular formula C25H27F3N2O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67228824
Molecular FormulaC25H27F3N2O4S
Molecular Weight508.56 g/mol
Exact Mass508.16
IUPAC NameN-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O2S.C2HF3O2/c1-2-13-25-14-11-19-7-9-22(16-21(19)12-15-25)24-28(26,27)23-10-8-18-5-3-4-6-20(18)17-23;3-2(4,5)1(6)7/h3-10,16-17,24H,2,11-15H2,1H3;(H,6,7)
InChIKeyLTZGKVDRGSOMHM-UHFFFAOYSA-N
XLogP5.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67228370
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]naphthalene-2-sulfonamide
CID 7498928
N-propyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062369
N-[1-(2-pyrrolidin-1-ylethyl)indol-6-yl]naphthalene-2-sulfonamide
CID 11166043
N-butan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061910
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-N-(3-piperidin-1-ylpropyl)acetamide
CID 17491785
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 67228760
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966

Frequently Asked Questions

What is the IUPAC name of N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67228824) is N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCCN1CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LTZGKVDRGSOMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S.C2HF3O2/c1-2-13-25-14-11-19-7-9-22(16-21(19)12-15-25)24-28(26,27)23-10-8-18-5-3-4-6-20(18)17-23;3-2(4,5)1(6)7/h3-10,16-17,24H,2,11-15H2,1H3;(H,6,7).
What are the key properties of N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67228824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).