5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

C15H15ClF3N3O3S — CID 139453083

IUPAC5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)c1
InChIInChI=1S/C15H15ClF3N3O3S/c1-10-3-2-4-11(7-10)8-26(24,25)21-14(23)12-13(16)22(9-20-12)6-5-15(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H,21,23)
InChIKeyLJVMWELHDWZTJB-UHFFFAOYSA-N
MW409.82 g/mol
LogP3.06
Rot. Bonds6

About 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139453083) has the molecular formula C15H15ClF3N3O3S and a molecular weight of 409.82 g/mol. Its IUPAC name is 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139453083
Molecular FormulaC15H15ClF3N3O3S
Molecular Weight409.82 g/mol
Exact Mass409.05
IUPAC Name5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)c1
InChIInChI=1S/C15H15ClF3N3O3S/c1-10-3-2-4-11(7-10)8-26(24,25)21-14(23)12-13(16)22(9-20-12)6-5-15(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H,21,23)
InChIKeyLJVMWELHDWZTJB-UHFFFAOYSA-N
XLogP3.06
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 159240781
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
2-(3-methylphenyl)ethyl N-[[2-(4,5-dichloroimidazol-1-yl)acetyl]amino]carbamate
CID 6733411
5-hydroxy-N,1-dimethyl-2-[(3-methylphenyl)methylsulfonylamino]-6-oxopyrimidine-4-carboxamide
CID 86710291
N-(4,4-dimethylpentyl)-1-(3-methylphenyl)methanesulfonamide
CID 110421112
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 154769759
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 1476366
1-(3-methylphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanesulfonamide
CID 121135495
N-(2-amino-2-ethylbutyl)-1-(3-methylphenyl)methanesulfonamide
CID 119989766
1-(3-methylphenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328463
1-(3-methylphenyl)-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]methanesulfonamide
CID 127266838
1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 58446383

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139453083) is 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is Cc1cccc(CS(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)c1.
What is the InChIKey of 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is LJVMWELHDWZTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3S/c1-10-3-2-4-11(7-10)8-26(24,25)21-14(23)12-13(16)22(9-20-12)6-5-15(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H,21,23).
What are the key properties of 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 409.82 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).