N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide

C18H13ClF3N3O4S — CID 139453108

IUPACN-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C18H13ClF3N3O4S/c1-29-13-5-6-14(19)16(8-13)30(27,28)24-17(26)15-9-25(10-23-15)12-4-2-3-11(7-12)18(20,21)22/h2-10H,1H3,(H,24,26)
InChIKeyPESMUDWLUBONML-UHFFFAOYSA-N
MW459.83 g/mol
LogP3.67
Rot. Bonds5

About N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide

N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide (PubChem CID 139453108) has the molecular formula C18H13ClF3N3O4S and a molecular weight of 459.83 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
PubChem CID139453108
Molecular FormulaC18H13ClF3N3O4S
Molecular Weight459.83 g/mol
Exact Mass459.03
IUPAC NameN-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C18H13ClF3N3O4S/c1-29-13-5-6-14(19)16(8-13)30(27,28)24-17(26)15-9-25(10-23-15)12-4-2-3-11(7-12)18(20,21)22/h2-10H,1H3,(H,24,26)
InChIKeyPESMUDWLUBONML-UHFFFAOYSA-N
XLogP3.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide (CID 139453108) is N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide is COc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The InChIKey is PESMUDWLUBONML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O4S/c1-29-13-5-6-14(19)16(8-13)30(27,28)24-17(26)15-9-25(10-23-15)12-4-2-3-11(7-12)18(20,21)22/h2-10H,1H3,(H,24,26).
What are the key properties of N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide has a molecular weight of 459.83 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 139453108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).