2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide

C22H24N4O2S — CID 155556081

IUPAC2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
SMILESNc1ccccc1S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C22H24N4O2S/c23-21-7-1-2-8-22(21)29(27,28)26-16-15-24-13-3-5-18-9-11-19(12-10-18)20-6-4-14-25-17-20/h1-12,14,17,24,26H,13,15-16,23H2/b5-3+
InChIKeyKGHYYLODOFRPEK-HWKANZROSA-N
MW408.53 g/mol
LogP2.91
Rot. Bonds9

About 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide

2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide (PubChem CID 155556081) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
PubChem CID155556081
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
SMILESNc1ccccc1S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C22H24N4O2S/c23-21-7-1-2-8-22(21)29(27,28)26-16-15-24-13-3-5-18-9-11-19(12-10-18)20-6-4-14-25-17-20/h1-12,14,17,24,26H,13,15-16,23H2/b5-3+
InChIKeyKGHYYLODOFRPEK-HWKANZROSA-N
XLogP2.91
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
CID 54008955
N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]methanesulfonamide
CID 62341302
2-N-[(E)-3-pyridin-3-ylprop-2-enyl]benzene-1,2-diamine
CID 19796340
2-amino-N-(2-phenoxyethyl)benzenesulfonamide;hydrochloride
CID 126467495
2-amino-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 28590099
N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]quinazoline-6-sulfonamide
CID 171637683
2-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 13015037
2-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63982430
methyl 3-[(2-aminophenyl)sulfonylamino]propanoate
CID 43665938
2-amino-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929991

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide (CID 155556081) is 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide is Nc1ccccc1S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
The InChIKey is KGHYYLODOFRPEK-HWKANZROSA-N. The full InChI is InChI=1S/C22H24N4O2S/c23-21-7-1-2-8-22(21)29(27,28)26-16-15-24-13-3-5-18-9-11-19(12-10-18)20-6-4-14-25-17-20/h1-12,14,17,24,26H,13,15-16,23H2/b5-3+.
What are the key properties of 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide has a molecular weight of 408.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 155556081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).