N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide

C22H21N3O4S — CID 142062532

IUPACN-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide
SMILESC=C/C=C(\C=C/C)Oc1ccc(C(=O)c2nc3ccc(NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C22H21N3O4S/c1-4-6-17(7-5-2)29-18-11-8-15(9-12-18)21(26)22-23-19-13-10-16(14-20(19)24-22)25-30(3,27)28/h4-14,25H,1H2,2-3H3,(H,23,24)/b7-5-,17-6+
InChIKeyYGHNWTWHKZJICM-APZVSDDJSA-N
MW423.49 g/mol
LogP4.19
Rot. Bonds8

About N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide

N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide (PubChem CID 142062532) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide
PubChem CID142062532
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide
SMILESC=C/C=C(\C=C/C)Oc1ccc(C(=O)c2nc3ccc(NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C22H21N3O4S/c1-4-6-17(7-5-2)29-18-11-8-15(9-12-18)21(26)22-23-19-13-10-16(14-20(19)24-22)25-30(3,27)28/h4-14,25H,1H2,2-3H3,(H,23,24)/b7-5-,17-6+
InChIKeyYGHNWTWHKZJICM-APZVSDDJSA-N
XLogP4.19
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide?
The IUPAC name of N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide (CID 142062532) is N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide is C=C/C=C(\C=C/C)Oc1ccc(C(=O)c2nc3ccc(NS(C)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide?
The InChIKey is YGHNWTWHKZJICM-APZVSDDJSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-6-17(7-5-2)29-18-11-8-15(9-12-18)21(26)22-23-19-13-10-16(14-20(19)24-22)25-30(3,27)28/h4-14,25H,1H2,2-3H3,(H,23,24)/b7-5-,17-6+.
What are the key properties of N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide?
N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoyl]-3H-benzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 142062532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).