N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C27H35N3O5S2 — CID 98290692

IUPACN-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1CS(=O)(=O)c1ncc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccccc2)n1CC(C)C
InChIInChI=1S/C27H35N3O5S2/c1-21(2)17-30-24(16-28-27(30)36(31,32)20-23-11-8-7-10-22(23)3)18-29(19-25-12-9-15-35-25)37(33,34)26-13-5-4-6-14-26/h4-8,10-11,13-14,16,21,25H,9,12,15,17-20H2,1-3H3/t25-/m1/s1
InChIKeyKUTWBEFZUCBRJJ-RUZDIDTESA-N
MW545.73 g/mol
LogP4.19
Rot. Bonds11

About N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98290692) has the molecular formula C27H35N3O5S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98290692
Molecular FormulaC27H35N3O5S2
Molecular Weight545.73 g/mol
Exact Mass545.20
IUPAC NameN-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1CS(=O)(=O)c1ncc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccccc2)n1CC(C)C
InChIInChI=1S/C27H35N3O5S2/c1-21(2)17-30-24(16-28-27(30)36(31,32)20-23-11-8-7-10-22(23)3)18-29(19-25-12-9-15-35-25)37(33,34)26-13-5-4-6-14-26/h4-8,10-11,13-14,16,21,25H,9,12,15,17-20H2,1-3H3/t25-/m1/s1
InChIKeyKUTWBEFZUCBRJJ-RUZDIDTESA-N
XLogP4.19
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98432304
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine
CID 25285935
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146637
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93148132
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
4-methyl-N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146634
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]cyclohexanamine
CID 45247263
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
CID 26413119
3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93148241
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 45230790

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98290692) is N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1ccccc1CS(=O)(=O)c1ncc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccccc2)n1CC(C)C.
What is the InChIKey of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is KUTWBEFZUCBRJJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35N3O5S2/c1-21(2)17-30-24(16-28-27(30)36(31,32)20-23-11-8-7-10-22(23)3)18-29(19-25-12-9-15-35-25)37(33,34)26-13-5-4-6-14-26/h4-8,10-11,13-14,16,21,25H,9,12,15,17-20H2,1-3H3/t25-/m1/s1.
What are the key properties of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 545.73 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98290692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).