(E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide

C16H20N2O3S — CID 86266755

IUPAC(E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide
SMILESCn1cccc1C(O)CCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-18-12-5-8-15(18)16(19)9-11-17-22(20,21)13-10-14-6-3-2-4-7-14/h2-8,10,12-13,16-17,19H,9,11H2,1H3/b13-10+
InChIKeyDTMOKLRYXAZGAJ-JLHYYAGUSA-N
MW320.41 g/mol
LogP2.04
Rot. Bonds7

About (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide

(E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide (PubChem CID 86266755) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide
PubChem CID86266755
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide
SMILESCn1cccc1C(O)CCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-18-12-5-8-15(18)16(19)9-11-17-22(20,21)13-10-14-6-3-2-4-7-14/h2-8,10,12-13,16-17,19H,9,11H2,1H3/b13-10+
InChIKeyDTMOKLRYXAZGAJ-JLHYYAGUSA-N
XLogP2.04
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-Methyl-1H-pyrrol-2-ylmethyl)-amino]-1-phenyl-ethanol
CID 2997379
2F-Viminol
CID 57419227
1-(1-Methyl-1H-pyrrol-2-yl)-2-phenyl-2-piperidin-1-yl-ethanol
CID 11231451
3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
CID 45261506
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-methanesulfonamide
CID 44335496
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-phenylethanesulfonamide
CID 44335882
N-(2-hydroxy-2-pyridin-3-ylethyl)dodecane-1-sulfonamide
CID 71460248
[1-(4-Methylphenyl)sulfonylpyrrol-2-yl]methanol
CID 5096348
N-(4-{1-Hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]-methyl}-phenyl)-N-methyl-benzenesulfonamide
CID 10237663
2-fluoro-N-(2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)ethyl)benzenesulfonamide
CID 71781613
(S)-2-(o-fluorophenylsulfonylamino)-1-(1-methyl-2-pyrrolyl)-1-ethanol
CID 95982536
2-{[(1-methyl-1H-pyrrol-2-yl)methyl]amino}-1-phenylethanol
CID 2997380

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide (CID 86266755) is (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide is Cn1cccc1C(O)CCNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide?
The InChIKey is DTMOKLRYXAZGAJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-18-12-5-8-15(18)16(19)9-11-17-22(20,21)13-10-14-6-3-2-4-7-14/h2-8,10,12-13,16-17,19H,9,11H2,1H3/b13-10+.
What are the key properties of (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide?
(E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 86266755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).