N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide

C29H37N3O3S — CID 83287503

IUPACN-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide
SMILESCc1ccc(CS(=O)(=O)c2ncc(CN(CC3CC3)C(=O)CC(C)(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C29H37N3O3S/c1-22-10-12-25(13-11-22)21-36(34,35)28-30-17-26(32(28)19-23-8-6-5-7-9-23)20-31(18-24-14-15-24)27(33)16-29(2,3)4/h5-13,17,24H,14-16,18-21H2,1-4H3
InChIKeyCFOQODHAYPJXQN-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.39
Rot. Bonds10

About N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide

N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide (PubChem CID 83287503) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide
PubChem CID83287503
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC NameN-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide
SMILESCc1ccc(CS(=O)(=O)c2ncc(CN(CC3CC3)C(=O)CC(C)(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C29H37N3O3S/c1-22-10-12-25(13-11-22)21-36(34,35)28-30-17-26(32(28)19-23-8-6-5-7-9-23)20-31(18-24-14-15-24)27(33)16-29(2,3)4/h5-13,17,24H,14-16,18-21H2,1-4H3
InChIKeyCFOQODHAYPJXQN-UHFFFAOYSA-N
XLogP5.39
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 83287531
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 83277424
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
CID 42825518
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146648
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
CID 93146989
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 42824502
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42825449

Frequently Asked Questions

What is the IUPAC name of N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide?
The IUPAC name of N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide (CID 83287503) is N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide is Cc1ccc(CS(=O)(=O)c2ncc(CN(CC3CC3)C(=O)CC(C)(C)C)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide?
The InChIKey is CFOQODHAYPJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-22-10-12-25(13-11-22)21-36(34,35)28-30-17-26(32(28)19-23-8-6-5-7-9-23)20-31(18-24-14-15-24)27(33)16-29(2,3)4/h5-13,17,24H,14-16,18-21H2,1-4H3.
What are the key properties of N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide?
N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide has a molecular weight of 507.70 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 83287503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).