2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid

C19H18F3NO4S — CID 129200347

IUPAC2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(F)[C@H](CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H18F3NO4S/c1-12-2-5-14(6-3-12)28(26,27)23-9-8-19(21,22)16(11-18(24)25)15-10-13(20)4-7-17(15)23/h2-7,10,16H,8-9,11H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyHJGDSXGMRIULBN-MRXNPFEDSA-N
MW413.42 g/mol
LogP3.93
Rot. Bonds4

About 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid

2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid (PubChem CID 129200347) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid
PubChem CID129200347
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(F)[C@H](CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H18F3NO4S/c1-12-2-5-14(6-3-12)28(26,27)23-9-8-19(21,22)16(11-18(24)25)15-10-13(20)4-7-17(15)23/h2-7,10,16H,8-9,11H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyHJGDSXGMRIULBN-MRXNPFEDSA-N
XLogP3.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid (CID 129200347) is 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCC(F)(F)[C@H](CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid?
The InChIKey is HJGDSXGMRIULBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-12-2-5-14(6-3-12)28(26,27)23-9-8-19(21,22)16(11-18(24)25)15-10-13(20)4-7-17(15)23/h2-7,10,16H,8-9,11H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid?
2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid has a molecular weight of 413.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4,4,7-trifluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepin-5-yl]acetic acid is sourced from PubChem (CID 129200347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).