N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide

C23H30ClN3O3S — CID 89298124

IUPACN-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide
SMILES[H]/N=C(\C)N(C(=C)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H](C)CO
InChIInChI=1S/C23H30ClN3O3S/c1-15(14-28)27(17(3)25)16(2)21-13-19(24)9-12-22(21)26-31(29,30)20-10-7-18(8-11-20)23(4,5)6/h7-13,15,25-26,28H,2,14H2,1,3-6H3/b25-17+/t15-/m0/s1
InChIKeyHUWMEODEJQIOFT-FTCHKQIRSA-N
MW464.03 g/mol
LogP5.09
Rot. Bonds7

About N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide

N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide (PubChem CID 89298124) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide.

Molecular Properties

Compound NameN-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide
PubChem CID89298124
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC NameN-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide
SMILES[H]/N=C(\C)N(C(=C)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H](C)CO
InChIInChI=1S/C23H30ClN3O3S/c1-15(14-28)27(17(3)25)16(2)21-13-19(24)9-12-22(21)26-31(29,30)20-10-7-18(8-11-20)23(4,5)6/h7-13,15,25-26,28H,2,14H2,1,3-6H3/b25-17+/t15-/m0/s1
InChIKeyHUWMEODEJQIOFT-FTCHKQIRSA-N
XLogP5.09
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 89300585
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide
CID 157135869
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide
CID 143141230

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide?
The IUPAC name of N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide (CID 89298124) is N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide.
What is the SMILES notation for N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide?
The canonical SMILES for N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide is [H]/N=C(\C)N(C(=C)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H](C)CO.
What is the InChIKey of N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide?
The InChIKey is HUWMEODEJQIOFT-FTCHKQIRSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-15(14-28)27(17(3)25)16(2)21-13-19(24)9-12-22(21)26-31(29,30)20-10-7-18(8-11-20)23(4,5)6/h7-13,15,25-26,28H,2,14H2,1,3-6H3/b25-17+/t15-/m0/s1.
What are the key properties of N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide?
N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide has a molecular weight of 464.03 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide is sourced from PubChem (CID 89298124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).