but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide

C20H23N3O8S — CID 173004186

IUPACbut-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19N3O4S.C4H4O4/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21;5-3(6)1-2-4(7)8/h3-10,12,21H,11H2,1-2H3,(H,17,20);1-2H,(H,5,6)(H,7,8)
InChIKeyDJEPPWBRMHYGAB-UHFFFAOYSA-N
MW465.48 g/mol
LogP1.02
Rot. Bonds8

About but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide

but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide (PubChem CID 173004186) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Namebut-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
PubChem CID173004186
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Namebut-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19N3O4S.C4H4O4/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21;5-3(6)1-2-4(7)8/h3-10,12,21H,11H2,1-2H3,(H,17,20);1-2H,(H,5,6)(H,7,8)
InChIKeyDJEPPWBRMHYGAB-UHFFFAOYSA-N
XLogP1.02
TPSA166.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
CID 87089105
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride
CID 86653102
(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 11538842
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87089109
tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
CID 68529654
N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 91141363
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine
CID 150917881
(E)-3-[1-[4-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
CID 15985848
(E)-N-hydroxy-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985847
(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87584838
N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214960

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide (CID 173004186) is but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide is CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
The InChIKey is DJEPPWBRMHYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.C4H4O4/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21;5-3(6)1-2-4(7)8/h3-10,12,21H,11H2,1-2H3,(H,17,20);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide?
but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide has a molecular weight of 465.48 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 173004186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).