(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide

C18H20N4O3S — CID 66974114

IUPAC(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccccc1-c1cccc(NS(C)(=O)=O)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H20N4O3S/c1-12(17(23)21-18(19)20)10-13-6-3-4-9-16(13)14-7-5-8-15(11-14)22-26(2,24)25/h3-11,22H,1-2H3,(H4,19,20,21,23)/b12-10+
InChIKeyLTGXGTNZYSCCAF-ZRDIBKRKSA-N
MW372.45 g/mol
LogP1.93
Rot. Bonds5

About (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide (PubChem CID 66974114) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
PubChem CID66974114
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccccc1-c1cccc(NS(C)(=O)=O)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H20N4O3S/c1-12(17(23)21-18(19)20)10-13-6-3-4-9-16(13)14-7-5-8-15(11-14)22-26(2,24)25/h3-11,22H,1-2H3,(H4,19,20,21,23)/b12-10+
InChIKeyLTGXGTNZYSCCAF-ZRDIBKRKSA-N
XLogP1.93
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
CID 58214874
N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide
CID 76705026
(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347696
3-[2,4-bis(3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 76705078
N-(diaminomethylidene)-3-[2-(3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 76705083
(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide
CID 58214815
5-(3-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;5-(4-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-5-[4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
CID 161417442
(E)-3-[2,5-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347701
3-[2,4-bis(4-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 75628331
N'-hydroxy-3-(methanesulfonamido)benzenecarboximidamide
CID 23592571
2-amino-2-[3-(methanesulfonamido)phenyl]acetamide
CID 13127822
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide (CID 66974114) is (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide is C/C(=C\c1ccccc1-c1cccc(NS(C)(=O)=O)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is LTGXGTNZYSCCAF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12(17(23)21-18(19)20)10-13-6-3-4-9-16(13)14-7-5-8-15(11-14)22-26(2,24)25/h3-11,22H,1-2H3,(H4,19,20,21,23)/b12-10+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 372.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 66974114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).