N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide

C18H20ClFN4O3S — CID 53154464

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide
SMILESCCc1nnc(-c2c(C)c(S(=O)(=O)NCc3ccc(F)cc3Cl)c(C)n2C)o1
InChIInChI=1S/C18H20ClFN4O3S/c1-5-15-22-23-18(27-15)16-10(2)17(11(3)24(16)4)28(25,26)21-9-12-6-7-13(20)8-14(12)19/h6-8,21H,5,9H2,1-4H3
InChIKeySBPBHBUVTDUZIX-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.53
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide (PubChem CID 53154464) has the molecular formula C18H20ClFN4O3S and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide
PubChem CID53154464
Molecular FormulaC18H20ClFN4O3S
Molecular Weight426.90 g/mol
Exact Mass426.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide
SMILESCCc1nnc(-c2c(C)c(S(=O)(=O)NCc3ccc(F)cc3Cl)c(C)n2C)o1
InChIInChI=1S/C18H20ClFN4O3S/c1-5-15-22-23-18(27-15)16-10(2)17(11(3)24(16)4)28(25,26)21-9-12-6-7-13(20)8-14(12)19/h6-8,21H,5,9H2,1-4H3
InChIKeySBPBHBUVTDUZIX-UHFFFAOYSA-N
XLogP3.53
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide (CID 53154464) is N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide is CCc1nnc(-c2c(C)c(S(=O)(=O)NCc3ccc(F)cc3Cl)c(C)n2C)o1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide?
The InChIKey is SBPBHBUVTDUZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O3S/c1-5-15-22-23-18(27-15)16-10(2)17(11(3)24(16)4)28(25,26)21-9-12-6-7-13(20)8-14(12)19/h6-8,21H,5,9H2,1-4H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide has a molecular weight of 426.90 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,4-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 53154464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).