2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C26H32N4O4S — CID 121429538

IUPAC2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(O)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C26H32N4O4S/c1-3-10-29(11-4-2)26(32)21-12-20-9-8-19(14-24(20)28-25(27)15-21)18-6-5-7-23(13-18)35(33,34)30-16-22(31)17-30/h5-9,12-14,22,31H,3-4,10-11,15-17H2,1-2H3,(H2,27,28)
InChIKeyFWMWVALUIIJRTE-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.14
Rot. Bonds8

About 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 121429538) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID121429538
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(O)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C26H32N4O4S/c1-3-10-29(11-4-2)26(32)21-12-20-9-8-19(14-24(20)28-25(27)15-21)18-6-5-7-23(13-18)35(33,34)30-16-22(31)17-30/h5-9,12-14,22,31H,3-4,10-11,15-17H2,1-2H3,(H2,27,28)
InChIKeyFWMWVALUIIJRTE-UHFFFAOYSA-N
XLogP3.14
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 155385890
2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163403073
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 158318277
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
(3S)-1-[3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylpyrrolidin-3-ol
CID 130471369
(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate
CID 155652820
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 137426845
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
CID 155406701
3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
CID 174188563
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
(2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate
CID 155406990

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 121429538) is 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(O)C4)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is FWMWVALUIIJRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-10-29(11-4-2)26(32)21-12-20-9-8-19(14-24(20)28-25(27)15-21)18-6-5-7-23(13-18)35(33,34)30-16-22(31)17-30/h5-9,12-14,22,31H,3-4,10-11,15-17H2,1-2H3,(H2,27,28).
What are the key properties of 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 121429538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).