2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid

C19H21NO4S — CID 11175806

IUPAC2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](CC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H21NO4S/c1-14-8-10-16(11-9-14)25(23,24)20-12-4-5-15(13-19(21)22)17-6-2-3-7-18(17)20/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyXZMCELRHDFEWDQ-OAHLLOKOSA-N
MW359.45 g/mol
LogP3.54
Rot. Bonds4

About 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid

2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid (PubChem CID 11175806) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
PubChem CID11175806
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](CC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H21NO4S/c1-14-8-10-16(11-9-14)25(23,24)20-12-4-5-15(13-19(21)22)17-6-2-3-7-18(17)20/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyXZMCELRHDFEWDQ-OAHLLOKOSA-N
XLogP3.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
CID 59003141
1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
CID 10990933
(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 97352542
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136551716
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 101154349
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 99811554

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid (CID 11175806) is 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H](CC(=O)O)c3ccccc32)cc1.
What is the InChIKey of 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid?
The InChIKey is XZMCELRHDFEWDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-8-10-16(11-9-14)25(23,24)20-12-4-5-15(13-19(21)22)17-6-2-3-7-18(17)20/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid?
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid has a molecular weight of 359.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid is sourced from PubChem (CID 11175806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).