(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide

C23H30N6O3S — CID 22460096

IUPAC(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide
SMILESC/C(=C\c1ccc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H30N6O3S/c1-17(22(30)28-23(24)25)16-18-4-6-19(7-5-18)27-20-8-10-21(11-9-20)33(31,32)26-12-15-29-13-2-3-14-29/h4-11,16,26-27H,2-3,12-15H2,1H3,(H4,24,25,28,30)/b17-16+
InChIKeyYTNSEEPQLQBTIW-WUKNDPDISA-N
MW470.60 g/mol
LogP2.01
Rot. Bonds9

About (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide

(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide (PubChem CID 22460096) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide
PubChem CID22460096
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide
SMILESC/C(=C\c1ccc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H30N6O3S/c1-17(22(30)28-23(24)25)16-18-4-6-19(7-5-18)27-20-8-10-21(11-9-20)33(31,32)26-12-15-29-13-2-3-14-29/h4-11,16,26-27H,2-3,12-15H2,1H3,(H4,24,25,28,30)/b17-16+
InChIKeyYTNSEEPQLQBTIW-WUKNDPDISA-N
XLogP2.01
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
4-butan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 143457102
N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 16662591
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 67454355
CID 89367644
CID 89367644
ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
CID 59893520
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 70906024
4-(morpholine-4-carbonyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 128931008
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924583

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide (CID 22460096) is (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide is C/C(=C\c1ccc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide?
The InChIKey is YTNSEEPQLQBTIW-WUKNDPDISA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-17(22(30)28-23(24)25)16-18-4-6-19(7-5-18)27-20-8-10-21(11-9-20)33(31,32)26-12-15-29-13-2-3-14-29/h4-11,16,26-27H,2-3,12-15H2,1H3,(H4,24,25,28,30)/b17-16+.
What are the key properties of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide?
(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide has a molecular weight of 470.60 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 22460096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).