N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

C23H30ClN3O2S — CID 89300585

IUPACN-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESC=C(N)N(C(=C)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C23H30ClN3O2S/c1-15(2)27(17(4)25)16(3)21-14-19(24)10-13-22(21)26-30(28,29)20-11-8-18(9-12-20)23(5,6)7/h8-15,26H,3-4,25H2,1-2,5-7H3
InChIKeyHFQBRKTVYOVAOM-UHFFFAOYSA-N
MW448.03 g/mol
LogP5.55
Rot. Bonds7

About N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 89300585) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
PubChem CID89300585
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC NameN-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESC=C(N)N(C(=C)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C23H30ClN3O2S/c1-15(2)27(17(4)25)16(3)21-14-19(24)10-13-22(21)26-30(28,29)20-11-8-18(9-12-20)23(5,6)7/h8-15,26H,3-4,25H2,1-2,5-7H3
InChIKeyHFQBRKTVYOVAOM-UHFFFAOYSA-N
XLogP5.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl]ethenyl]-N-[(2S)-1-hydroxypropan-2-yl]ethanimidamide
CID 89298124
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
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
5-[(4-tert-butylphenyl)sulfonylamino]-2,4-dichlorobenzamide
CID 2856958
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302990
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide
CID 157135869

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (CID 89300585) is N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is C=C(N)N(C(=C)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is HFQBRKTVYOVAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-15(2)27(17(4)25)16(3)21-14-19(24)10-13-22(21)26-30(28,29)20-11-8-18(9-12-20)23(5,6)7/h8-15,26H,3-4,25H2,1-2,5-7H3.
What are the key properties of N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 448.03 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 89300585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).