3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide

C22H25N3O4S — CID 173099556

IUPAC3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)CC1(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C22H25N3O4S/c1-24(2)17-22(13-6-9-20(15-22)19-7-4-3-5-8-19)30(28,29)25-14-12-18(16-25)10-11-21(26)23-27/h3-14,16,27H,15,17H2,1-2H3,(H,23,26)
InChIKeyCFNNODZXYALNPL-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.53
Rot. Bonds7

About 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide

3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide (PubChem CID 173099556) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
PubChem CID173099556
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)CC1(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C22H25N3O4S/c1-24(2)17-22(13-6-9-20(15-22)19-7-4-3-5-8-19)30(28,29)25-14-12-18(16-25)10-11-21(26)23-27/h3-14,16,27H,15,17H2,1-2H3,(H,23,26)
InChIKeyCFNNODZXYALNPL-UHFFFAOYSA-N
XLogP2.53
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide (CID 173099556) is 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide is CN(C)CC1(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)C=CC=C(c2ccccc2)C1.
What is the InChIKey of 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
The InChIKey is CFNNODZXYALNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24(2)17-22(13-6-9-20(15-22)19-7-4-3-5-8-19)30(28,29)25-14-12-18(16-25)10-11-21(26)23-27/h3-14,16,27H,15,17H2,1-2H3,(H,23,26).
What are the key properties of 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(dimethylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 173099556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).