N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide

C26H22N6O5S2 — CID 18724844

IUPACN-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide
SMILESCN1/C(=C\C=C\C=C(\C#N)C(=C(C#N)C#N)c2ccc(NS(C)(=O)=O)cc2)Oc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C26H22N6O5S2/c1-32-23-14-22(31-39(3,35)36)12-13-24(23)37-25(32)7-5-4-6-19(15-27)26(20(16-28)17-29)18-8-10-21(11-9-18)30-38(2,33)34/h4-14,30-31H,1-3H3/b5-4+,19-6-,25-7+
InChIKeyJKHAVCVCSCVJKB-ZEVCEHPQSA-N
MW562.63 g/mol
LogP3.61
Rot. Bonds8

About N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide

N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide (PubChem CID 18724844) has the molecular formula C26H22N6O5S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide
PubChem CID18724844
Molecular FormulaC26H22N6O5S2
Molecular Weight562.63 g/mol
Exact Mass562.11
IUPAC NameN-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide
SMILESCN1/C(=C\C=C\C=C(\C#N)C(=C(C#N)C#N)c2ccc(NS(C)(=O)=O)cc2)Oc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C26H22N6O5S2/c1-32-23-14-22(31-39(3,35)36)12-13-24(23)37-25(32)7-5-4-6-19(15-27)26(20(16-28)17-29)18-8-10-21(11-9-18)30-38(2,33)34/h4-14,30-31H,1-3H3/b5-4+,19-6-,25-7+
InChIKeyJKHAVCVCSCVJKB-ZEVCEHPQSA-N
XLogP3.61
TPSA176.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide (CID 18724844) is N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide is CN1/C(=C\C=C\C=C(\C#N)C(=C(C#N)C#N)c2ccc(NS(C)(=O)=O)cc2)Oc2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide?
The InChIKey is JKHAVCVCSCVJKB-ZEVCEHPQSA-N. The full InChI is InChI=1S/C26H22N6O5S2/c1-32-23-14-22(31-39(3,35)36)12-13-24(23)37-25(32)7-5-4-6-19(15-27)26(20(16-28)17-29)18-8-10-21(11-9-18)30-38(2,33)34/h4-14,30-31H,1-3H3/b5-4+,19-6-,25-7+.
What are the key properties of N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide?
N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide has a molecular weight of 562.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 18724844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).