(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide

C23H30N6O3S — CID 22460095

IUPAC(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide
SMILESC/C(=C\c1ccc(Nc2ccc(S(=O)(=O)N(C)C3CCN(C)C3)cc2)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H30N6O3S/c1-16(22(30)27-23(24)25)14-17-4-6-18(7-5-17)26-19-8-10-21(11-9-19)33(31,32)29(3)20-12-13-28(2)15-20/h4-11,14,20,26H,12-13,15H2,1-3H3,(H4,24,25,27,30)/b16-14+
InChIKeyVWRLUFDTULROFS-JQIJEIRASA-N
MW470.60 g/mol
LogP1.96
Rot. Bonds7

About (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide

(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide (PubChem CID 22460095) 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-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide
PubChem CID22460095
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide
SMILESC/C(=C\c1ccc(Nc2ccc(S(=O)(=O)N(C)C3CCN(C)C3)cc2)cc1)C(=O)N=C(N)N
InChIInChI=1S/C23H30N6O3S/c1-16(22(30)27-23(24)25)14-17-4-6-18(7-5-17)26-19-8-10-21(11-9-19)33(31,32)29(3)20-12-13-28(2)15-20/h4-11,14,20,26H,12-13,15H2,1-3H3,(H4,24,25,27,30)/b16-14+
InChIKeyVWRLUFDTULROFS-JQIJEIRASA-N
XLogP1.96
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 51.96
H-Bond Donors ≤ 53
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-amino-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 129391721
(E)-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 8781348
4-bromo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 60639726
4-(aminomethyl)-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 62547305
N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 64587065
N-methyl-4-(methylaminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 62545781
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517
2-fluoro-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]benzamide
CID 8781350
N-[4-[methyl-(1-propylpiperidin-4-yl)sulfamoyl]phenyl]propanamide
CID 49243207
N-cyclopentyl-3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]benzamide
CID 97194696
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 715058
N-methyl-N-(1-methylpiperidin-4-yl)-4-phenylbenzenesulfonamide
CID 57398674

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide (CID 22460095) is (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide is C/C(=C\c1ccc(Nc2ccc(S(=O)(=O)N(C)C3CCN(C)C3)cc2)cc1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide?
The InChIKey is VWRLUFDTULROFS-JQIJEIRASA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-16(22(30)27-23(24)25)14-17-4-6-18(7-5-17)26-19-8-10-21(11-9-19)33(31,32)29(3)20-12-13-28(2)15-20/h4-11,14,20,26H,12-13,15H2,1-3H3,(H4,24,25,27,30)/b16-14+.
What are the key properties of (E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide?
(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide has a molecular weight of 470.60 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 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-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 22460095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).