N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

C17H19ClF3N3O4S — CID 139452881

IUPACN-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C17H19ClF3N3O4S/c1-2-3-10-28-12-4-6-13(7-5-12)29(26,27)23-16(25)14-15(18)24(11-22-14)9-8-17(19,20)21/h4-7,11H,2-3,8-10H2,1H3,(H,23,25)
InChIKeyZVWNRHHHWCTUSS-UHFFFAOYSA-N
MW453.87 g/mol
LogP3.79
Rot. Bonds9

About N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139452881) has the molecular formula C17H19ClF3N3O4S and a molecular weight of 453.87 g/mol. Its IUPAC name is N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139452881
Molecular FormulaC17H19ClF3N3O4S
Molecular Weight453.87 g/mol
Exact Mass453.07
IUPAC NameN-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C17H19ClF3N3O4S/c1-2-3-10-28-12-4-6-13(7-5-12)29(26,27)23-16(25)14-15(18)24(11-22-14)9-8-17(19,20)21/h4-7,11H,2-3,8-10H2,1H3,(H,23,25)
InChIKeyZVWNRHHHWCTUSS-UHFFFAOYSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate
CID 139452941
2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
CID 159245475
N-(benzenesulfonyl)-5-chloro-1-propylimidazole-4-carboxamide
CID 139452923
5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
CID 139453083
5-chloro-N-(4-methoxyphenyl)sulfonyl-1-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453291
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 159240781
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
[(4-butoxyphenyl)-dimethyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91451851
N-(4-ethoxyphenyl)sulfonyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 52636494
2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethoxy)ethyl]imidazol-4-yl]ethanone
CID 147141460
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139452881) is N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is CCCCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1.
What is the InChIKey of N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is ZVWNRHHHWCTUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O4S/c1-2-3-10-28-12-4-6-13(7-5-12)29(26,27)23-16(25)14-15(18)24(11-22-14)9-8-17(19,20)21/h4-7,11H,2-3,8-10H2,1H3,(H,23,25).
What are the key properties of N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)sulfonyl-5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).