2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid

C16H19NO4S — CID 102041556

IUPAC2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1=CCCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-11-5-3-4-6-15(17)13(2)16(18)19/h6-10H,2-5,11H2,1H3,(H,18,19)
InChIKeyZOICYMIUPHOZLT-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.69
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid

2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid (PubChem CID 102041556) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid
PubChem CID102041556
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1=CCCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-11-5-3-4-6-15(17)13(2)16(18)19/h6-10H,2-5,11H2,1H3,(H,18,19)
InChIKeyZOICYMIUPHOZLT-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11232478
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
CID 102483049
[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 101154349
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
CID 10990933

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid (CID 102041556) is 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid is C=C(C(=O)O)C1=CCCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid?
The InChIKey is ZOICYMIUPHOZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-11-5-3-4-6-15(17)13(2)16(18)19/h6-10H,2-5,11H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid?
2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid has a molecular weight of 321.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 102041556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).