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

C18H21N5O3S — CID 22460082

IUPAC(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(/C=C(\C)C(=O)N=C(N)N)cc2)cc1
InChIInChI=1S/C18H21N5O3S/c1-12(17(24)23-18(19)20)11-13-3-5-14(6-4-13)22-15-7-9-16(10-8-15)27(25,26)21-2/h3-11,21-22H,1-2H3,(H4,19,20,23,24)/b12-11+
InChIKeyAFBLCMUKNDXJND-VAWYXSNFSA-N
MW387.47 g/mol
LogP1.54
Rot. Bonds6

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

(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide (PubChem CID 22460082) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide
PubChem CID22460082
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(/C=C(\C)C(=O)N=C(N)N)cc2)cc1
InChIInChI=1S/C18H21N5O3S/c1-12(17(24)23-18(19)20)11-13-3-5-14(6-4-13)22-15-7-9-16(10-8-15)27(25,26)21-2/h3-11,21-22H,1-2H3,(H4,19,20,23,24)/b12-11+
InChIKeyAFBLCMUKNDXJND-VAWYXSNFSA-N
XLogP1.54
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide
CID 22460096
ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
CID 59893520
(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide
CID 22460095
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
CID 67456225
[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid
CID 67455601
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
CID 163648083
2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 66675687
4-(methylsulfamoyl)benzamide
CID 43241290
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671
3-(4-anilinophenyl)-2-methylprop-2-enoic acid
CID 54444662
4-formyl-N-methylbenzenesulfonamide
CID 14327177
2-[4-(methylsulfamoyl)anilino]propanamide
CID 43545637

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide (CID 22460082) is (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(Nc2ccc(/C=C(\C)C(=O)N=C(N)N)cc2)cc1.
What is the InChIKey of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide?
The InChIKey is AFBLCMUKNDXJND-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-12(17(24)23-18(19)20)11-13-3-5-14(6-4-13)22-15-7-9-16(10-8-15)27(25,26)21-2/h3-11,21-22H,1-2H3,(H4,19,20,23,24)/b12-11+.
What are the key properties of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide?
(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide has a molecular weight of 387.47 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 22460082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).