(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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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).