3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

C26H32ClN3O3S — CID 83287497

IUPAC3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(CS(=O)(=O)c2ncc(CN(CC(C)C)C(=O)c3cccc(Cl)c3)n2C(C)C)cc1
InChIInChI=1S/C26H32ClN3O3S/c1-18(2)15-29(25(31)22-7-6-8-23(27)13-22)16-24-14-28-26(30(24)19(3)4)34(32,33)17-21-11-9-20(5)10-12-21/h6-14,18-19H,15-17H2,1-5H3
InChIKeyHJNLAYIXXQKBOR-UHFFFAOYSA-N
MW502.08 g/mol
LogP5.70
Rot. Bonds9

About 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 83287497) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID83287497
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(CS(=O)(=O)c2ncc(CN(CC(C)C)C(=O)c3cccc(Cl)c3)n2C(C)C)cc1
InChIInChI=1S/C26H32ClN3O3S/c1-18(2)15-29(25(31)22-7-6-8-23(27)13-22)16-24-14-28-26(30(24)19(3)4)34(32,33)17-21-11-9-20(5)10-12-21/h6-14,18-19H,15-17H2,1-5H3
InChIKeyHJNLAYIXXQKBOR-UHFFFAOYSA-N
XLogP5.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 83280762
N-[[2-[(2-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 83280297
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
N-[[2-[(2-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 83280299
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280511
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 83287398
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
4-methyl-N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146634
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (CID 83287497) is 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is Cc1ccc(CS(=O)(=O)c2ncc(CN(CC(C)C)C(=O)c3cccc(Cl)c3)n2C(C)C)cc1.
What is the InChIKey of 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is HJNLAYIXXQKBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c1-18(2)15-29(25(31)22-7-6-8-23(27)13-22)16-24-14-28-26(30(24)19(3)4)34(32,33)17-21-11-9-20(5)10-12-21/h6-14,18-19H,15-17H2,1-5H3.
What are the key properties of 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 502.08 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 83287497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).