N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

C19H26ClN3O3S — CID 42824244

IUPACN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCC(C)n1c(CNCC2CCCO2)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C19H26ClN3O3S/c1-14(2)23-17(10-21-12-18-7-4-8-26-18)11-22-19(23)27(24,25)13-15-5-3-6-16(20)9-15/h3,5-6,9,11,14,18,21H,4,7-8,10,12-13H2,1-2H3
InChIKeyOZFOXFLJYCMNQW-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.36
Rot. Bonds8

About N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 42824244) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID42824244
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCC(C)n1c(CNCC2CCCO2)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C19H26ClN3O3S/c1-14(2)23-17(10-21-12-18-7-4-8-26-18)11-22-19(23)27(24,25)13-15-5-3-6-16(20)9-15/h3,5-6,9,11,14,18,21H,4,7-8,10,12-13H2,1-2H3
InChIKeyOZFOXFLJYCMNQW-UHFFFAOYSA-N
XLogP3.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
CID 83283050
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
1-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propan-2-amine
CID 82834455
1-(3-chlorophenyl)-N-[4-(oxolan-2-yl)butyl]methanesulfonamide
CID 131913148
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]methanamine;hydrochloride
CID 126967597
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147391

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 42824244) is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is CC(C)n1c(CNCC2CCCO2)cnc1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is OZFOXFLJYCMNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-14(2)23-17(10-21-12-18-7-4-8-26-18)11-22-19(23)27(24,25)13-15-5-3-6-16(20)9-15/h3,5-6,9,11,14,18,21H,4,7-8,10,12-13H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 411.96 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 42824244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).