N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide

C26H35N5O6S — CID 70803851

IUPACN-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C(=O)NC3=NCCN3)cc2)c(C)c1
InChIInChI=1S/C26H35N5O6S/c1-18-14-22(36-5)15-19(2)24(18)38(34,35)31(4)12-13-37-17-23(32)30(3)16-20-6-8-21(9-7-20)25(33)29-26-27-10-11-28-26/h6-9,14-15H,10-13,16-17H2,1-5H3,(H2,27,28,29,33)
InChIKeyQHWJSQZRGOROFD-UHFFFAOYSA-N
MW545.66 g/mol
LogP1.30
Rot. Bonds11

About N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide

N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide (PubChem CID 70803851) has the molecular formula C26H35N5O6S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
PubChem CID70803851
Molecular FormulaC26H35N5O6S
Molecular Weight545.66 g/mol
Exact Mass545.23
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C(=O)NC3=NCCN3)cc2)c(C)c1
InChIInChI=1S/C26H35N5O6S/c1-18-14-22(36-5)15-19(2)24(18)38(34,35)31(4)12-13-37-17-23(32)30(3)16-20-6-8-21(9-7-20)25(33)29-26-27-10-11-28-26/h6-9,14-15H,10-13,16-17H2,1-5H3,(H2,27,28,29,33)
InChIKeyQHWJSQZRGOROFD-UHFFFAOYSA-N
XLogP1.30
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide (CID 70803851) is N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C(=O)NC3=NCCN3)cc2)c(C)c1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide?
The InChIKey is QHWJSQZRGOROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S/c1-18-14-22(36-5)15-19(2)24(18)38(34,35)31(4)12-13-37-17-23(32)30(3)16-20-6-8-21(9-7-20)25(33)29-26-27-10-11-28-26/h6-9,14-15H,10-13,16-17H2,1-5H3,(H2,27,28,29,33).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide?
N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide has a molecular weight of 545.66 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide is sourced from PubChem (CID 70803851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).