N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine

C16H21N3O3S — CID 150917881

IUPACN-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(C/C=C/NO)c2)cc1
InChIInChI=1S/C16H21N3O3S/c1-18(2)12-15-5-7-16(8-6-15)23(21,22)19-11-9-14(13-19)4-3-10-17-20/h3,5-11,13,17,20H,4,12H2,1-2H3/b10-3+
InChIKeyLDJXYXFAJRBOSI-XCVCLJGOSA-N
MW335.43 g/mol
LogP1.82
Rot. Bonds7

About N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine

N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine (PubChem CID 150917881) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine
PubChem CID150917881
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(C/C=C/NO)c2)cc1
InChIInChI=1S/C16H21N3O3S/c1-18(2)12-15-5-7-16(8-6-15)23(21,22)19-11-9-14(13-19)4-3-10-17-20/h3,5-11,13,17,20H,4,12H2,1-2H3/b10-3+
InChIKeyLDJXYXFAJRBOSI-XCVCLJGOSA-N
XLogP1.82
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine?
The IUPAC name of N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine (CID 150917881) is N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine.
What is the SMILES notation for N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine?
The canonical SMILES for N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine is CN(C)Cc1ccc(S(=O)(=O)n2ccc(C/C=C/NO)c2)cc1.
What is the InChIKey of N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine?
The InChIKey is LDJXYXFAJRBOSI-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-18(2)12-15-5-7-16(8-6-15)23(21,22)19-11-9-14(13-19)4-3-10-17-20/h3,5-11,13,17,20H,4,12H2,1-2H3/b10-3+.
What are the key properties of N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine?
N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine has a molecular weight of 335.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-1-enyl]hydroxylamine is sourced from PubChem (CID 150917881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).