(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride

C16H18Cl2N2O3S — CID 86653102

IUPAC(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)Cl)c2)cc1.Cl
InChIInChI=1S/C16H17ClN2O3S.ClH/c1-18(2)11-13-3-6-15(7-4-13)23(21,22)19-10-9-14(12-19)5-8-16(17)20;/h3-10,12H,11H2,1-2H3;1H/b8-5+;
InChIKeyDILPTAYMSSQADS-HAAWTFQLSA-N
MW389.30 g/mol
LogP2.99
Rot. Bonds6

About (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride

(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride (PubChem CID 86653102) has the molecular formula C16H18Cl2N2O3S and a molecular weight of 389.30 g/mol. Its IUPAC name is (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Name(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride
PubChem CID86653102
Molecular FormulaC16H18Cl2N2O3S
Molecular Weight389.30 g/mol
Exact Mass388.04
IUPAC Name(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)Cl)c2)cc1.Cl
InChIInChI=1S/C16H17ClN2O3S.ClH/c1-18(2)11-13-3-6-15(7-4-13)23(21,22)19-10-9-14(12-19)5-8-16(17)20;/h3-10,12H,11H2,1-2H3;1H/b8-5+;
InChIKeyDILPTAYMSSQADS-HAAWTFQLSA-N
XLogP2.99
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
CID 173004186
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]-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-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine
CID 150917881
(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11558345
tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646108
(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 11538842
tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646173
methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
CID 76539655
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 91141363

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride?
The IUPAC name of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride (CID 86653102) is (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride.
What is the SMILES notation for (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride?
The canonical SMILES for (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride is CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)Cl)c2)cc1.Cl.
What is the InChIKey of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride?
The InChIKey is DILPTAYMSSQADS-HAAWTFQLSA-N. The full InChI is InChI=1S/C16H17ClN2O3S.ClH/c1-18(2)11-13-3-6-15(7-4-13)23(21,22)19-10-9-14(12-19)5-8-16(17)20;/h3-10,12H,11H2,1-2H3;1H/b8-5+;.
What are the key properties of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride?
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride has a molecular weight of 389.30 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 86653102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).