N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide

C21H27N3O3S — CID 16611938

IUPACN,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)n2cccc/c2=N\C(C)C)cc1
InChIInChI=1S/C21H27N3O3S/c1-5-23(6-2)28(26,27)19-13-10-18(11-14-19)12-15-21(25)24-16-8-7-9-20(24)22-17(3)4/h7-17H,5-6H2,1-4H3/b15-12+,22-20+
InChIKeyUISYENAQIXWXPK-AGQODBKQSA-N
MW401.53 g/mol
LogP3.18
Rot. Bonds7

About N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide

N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide (PubChem CID 16611938) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide
PubChem CID16611938
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)n2cccc/c2=N\C(C)C)cc1
InChIInChI=1S/C21H27N3O3S/c1-5-23(6-2)28(26,27)19-13-10-18(11-14-19)12-15-21(25)24-16-8-7-9-20(24)22-17(3)4/h7-17H,5-6H2,1-4H3/b15-12+,22-20+
InChIKeyUISYENAQIXWXPK-AGQODBKQSA-N
XLogP3.18
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide (CID 16611938) is N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)n2cccc/c2=N\C(C)C)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide?
The InChIKey is UISYENAQIXWXPK-AGQODBKQSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-5-23(6-2)28(26,27)19-13-10-18(11-14-19)12-15-21(25)24-16-8-7-9-20(24)22-17(3)4/h7-17H,5-6H2,1-4H3/b15-12+,22-20+.
What are the key properties of N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide?
N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-3-oxo-3-(2-propan-2-ylimino-1-pyridinyl)prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 16611938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).