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

C59H54N12O7S — CID 161417442

IUPAC5-(3-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;5-(4-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-5-[4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
SMILESCC(=O)Nc1ccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cc1.CC(=O)Nc1cccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)c1.CS(=O)(=O)Nc1ccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cc1
InChIInChI=1S/2C20H18N4O2.C19H18N4O3S/c1-12(25)23-16-6-2-4-14(11-16)17-7-3-5-13-10-15(8-9-18(13)17)19(26)24-20(21)22;1-12(25)23-16-8-5-13(6-9-16)17-4-2-3-14-11-15(7-10-18(14)17)19(26)24-20(21)22;1-27(25,26)23-15-8-5-12(6-9-15)16-4-2-3-13-11-14(7-10-17(13)16)18(24)22-19(20)21/h2*2-11H,1H3,(H,23,25)(H4,21,22,24,26);2-11,23H,1H3,(H4,20,21,22,24)
InChIKeyVWGRBGRUFOVXPB-UHFFFAOYSA-N
MW1075.22 g/mol
LogP8.05
Rot. Bonds10

About 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

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 (PubChem CID 161417442) has the molecular formula C59H54N12O7S and a molecular weight of 1075.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(3-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;5-(4-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-5-[4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
PubChem CID161417442
Molecular FormulaC59H54N12O7S
Molecular Weight1075.22 g/mol
Exact Mass1074.40
IUPAC Name5-(3-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;5-(4-acetamidophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-5-[4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
SMILESCC(=O)Nc1ccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cc1.CC(=O)Nc1cccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)c1.CS(=O)(=O)Nc1ccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cc1
InChIInChI=1S/2C20H18N4O2.C19H18N4O3S/c1-12(25)23-16-6-2-4-14(11-16)17-7-3-5-13-10-15(8-9-18(13)17)19(26)24-20(21)22;1-12(25)23-16-8-5-13(6-9-16)17-4-2-3-14-11-15(7-10-18(14)17)19(26)24-20(21)22;1-27(25,26)23-15-8-5-12(6-9-15)16-4-2-3-13-11-14(7-10-17(13)16)18(24)22-19(20)21/h2*2-11H,1H3,(H,23,25)(H4,21,22,24,26);2-11,23H,1H3,(H4,20,21,22,24)
InChIKeyVWGRBGRUFOVXPB-UHFFFAOYSA-N
XLogP8.05
TPSA348.78 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.22
LogP ≤ 58.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cc1.CC(=O)Nc1cccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)c1.CS(=O)(=O)Nc1ccc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cc1.
What is the InChIKey of 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?
The InChIKey is VWGRBGRUFOVXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N4O2.C19H18N4O3S/c1-12(25)23-16-6-2-4-14(11-16)17-7-3-5-13-10-15(8-9-18(13)17)19(26)24-20(21)22;1-12(25)23-16-8-5-13(6-9-16)17-4-2-3-14-11-15(7-10-18(14)17)19(26)24-20(21)22;1-27(25,26)23-15-8-5-12(6-9-15)16-4-2-3-13-11-14(7-10-17(13)16)18(24)22-19(20)21/h2*2-11H,1H3,(H,23,25)(H4,21,22,24,26);2-11,23H,1H3,(H4,20,21,22,24).
What are the key properties of 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?
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 has a molecular weight of 1075.22 g/mol, XLogP of 8.05, 10 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161417442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).