N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide

C27H42N4O3S — CID 42824440

IUPACN-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(CCN(C)C)C(=O)CC(C)C)n2C2CCCCC2)c1
InChIInChI=1S/C27H42N4O3S/c1-21(2)16-26(32)30(15-14-29(4)5)19-25-18-28-27(31(25)24-12-7-6-8-13-24)35(33,34)20-23-11-9-10-22(3)17-23/h9-11,17-18,21,24H,6-8,12-16,19-20H2,1-5H3
InChIKeyHCGACGRSBYKJSL-UHFFFAOYSA-N
MW502.73 g/mol
LogP4.61
Rot. Bonds11

About N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide

N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide (PubChem CID 42824440) has the molecular formula C27H42N4O3S and a molecular weight of 502.73 g/mol. Its IUPAC name is N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
PubChem CID42824440
Molecular FormulaC27H42N4O3S
Molecular Weight502.73 g/mol
Exact Mass502.30
IUPAC NameN-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(CCN(C)C)C(=O)CC(C)C)n2C2CCCCC2)c1
InChIInChI=1S/C27H42N4O3S/c1-21(2)16-26(32)30(15-14-29(4)5)19-25-18-28-27(31(25)24-12-7-6-8-13-24)35(33,34)20-23-11-9-10-22(3)17-23/h9-11,17-18,21,24H,6-8,12-16,19-20H2,1-5H3
InChIKeyHCGACGRSBYKJSL-UHFFFAOYSA-N
XLogP4.61
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.73
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93146662
1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93147273
1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147268
3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
CID 83287392
N-(2-methoxyethyl)-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83287436
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 83287398
N-cyclopropyl-2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280546
3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
CID 83287438
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-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146648
3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
CID 83283050
3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93148241

Frequently Asked Questions

What is the IUPAC name of N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide?
The IUPAC name of N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide (CID 42824440) is N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide is Cc1cccc(CS(=O)(=O)c2ncc(CN(CCN(C)C)C(=O)CC(C)C)n2C2CCCCC2)c1.
What is the InChIKey of N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide?
The InChIKey is HCGACGRSBYKJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3S/c1-21(2)16-26(32)30(15-14-29(4)5)19-25-18-28-27(31(25)24-12-7-6-8-13-24)35(33,34)20-23-11-9-10-22(3)17-23/h9-11,17-18,21,24H,6-8,12-16,19-20H2,1-5H3.
What are the key properties of N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide?
N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide has a molecular weight of 502.73 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide is sourced from PubChem (CID 42824440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).