2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C26H34N4O6S — CID 69318431

IUPAC2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)CNCCCCC(=O)CNCc2ccc(C3=NCCN3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H34N4O6S/c1-19-15-23(36-2)10-11-24(19)37(34,35)18-27-12-4-3-5-22(31)17-28-16-20-6-8-21(9-7-20)25-29-13-14-30(25)26(32)33/h6-11,15,27-28H,3-5,12-14,16-18H2,1-2H3,(H,32,33)
InChIKeyNLIDDBBHLZNURU-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.59
Rot. Bonds14

About 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69318431) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID69318431
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)CNCCCCC(=O)CNCc2ccc(C3=NCCN3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H34N4O6S/c1-19-15-23(36-2)10-11-24(19)37(34,35)18-27-12-4-3-5-22(31)17-28-16-20-6-8-21(9-7-20)25-29-13-14-30(25)26(32)33/h6-11,15,27-28H,3-5,12-14,16-18H2,1-2H3,(H,32,33)
InChIKeyNLIDDBBHLZNURU-UHFFFAOYSA-N
XLogP2.59
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69321187
2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69316612
2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69318359
2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69316543
2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69320656
2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69320662
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-5-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-methylpentanamide
CID 68886770
1-ethylsulfonyl-4-methoxy-2-methylbenzene
CID 69494919
2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
CID 69316854
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976
N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide
CID 68883226
4-methoxy-2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69318431) is 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is COc1ccc(S(=O)(=O)CNCCCCC(=O)CNCc2ccc(C3=NCCN3C(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is NLIDDBBHLZNURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-19-15-23(36-2)10-11-24(19)37(34,35)18-27-12-4-3-5-22(31)17-28-16-20-6-8-21(9-7-20)25-29-13-14-30(25)26(32)33/h6-11,15,27-28H,3-5,12-14,16-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 2.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[(4-methoxy-2-methylphenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69318431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).