N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide

C27H18N8O4S2 — CID 59061752

IUPACN-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide
SMILES[C-]#[N+]/C(C#N)=C(C(\C#N)=C\C(=C=N)/C(=C(\C#N)[N+]#[C-])c1ccc(NS(C)(=O)=O)cc1)/c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C27H18N8O4S2/c1-32-24(16-30)26(18-5-9-22(10-6-18)34-40(3,36)37)20(14-28)13-21(15-29)27(25(17-31)33-2)19-7-11-23(12-8-19)35-41(4,38)39/h5-13,28,34-35H,3-4H3/b21-13+,26-24+,27-25-
InChIKeySPXJJNDVVXUTBE-UMYQFZITSA-N
MW582.63 g/mol
LogP4.06
Rot. Bonds9

About N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide

N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide (PubChem CID 59061752) has the molecular formula C27H18N8O4S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide
PubChem CID59061752
Molecular FormulaC27H18N8O4S2
Molecular Weight582.63 g/mol
Exact Mass582.09
IUPAC NameN-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide
SMILES[C-]#[N+]/C(C#N)=C(C(\C#N)=C\C(=C=N)/C(=C(\C#N)[N+]#[C-])c1ccc(NS(C)(=O)=O)cc1)/c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C27H18N8O4S2/c1-32-24(16-30)26(18-5-9-22(10-6-18)34-40(3,36)37)20(14-28)13-21(15-29)27(25(17-31)33-2)19-7-11-23(12-8-19)35-41(4,38)39/h5-13,28,34-35H,3-4H3/b21-13+,26-24+,27-25-
InChIKeySPXJJNDVVXUTBE-UMYQFZITSA-N
XLogP4.06
TPSA196.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide (CID 59061752) is N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide is [C-]#[N+]/C(C#N)=C(C(\C#N)=C\C(=C=N)/C(=C(\C#N)[N+]#[C-])c1ccc(NS(C)(=O)=O)cc1)/c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide?
The InChIKey is SPXJJNDVVXUTBE-UMYQFZITSA-N. The full InChI is InChI=1S/C27H18N8O4S2/c1-32-24(16-30)26(18-5-9-22(10-6-18)34-40(3,36)37)20(14-28)13-21(15-29)27(25(17-31)33-2)19-7-11-23(12-8-19)35-41(4,38)39/h5-13,28,34-35H,3-4H3/b21-13+,26-24+,27-25-.
What are the key properties of N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide?
N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide has a molecular weight of 582.63 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59061752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).