N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide

C21H21ClN4O3S — CID 123303926

IUPACN-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide
SMILESCCN1Cc2c(cccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cnc(C)[nH]2)C1=O
InChIInChI=1S/C21H21ClN4O3S/c1-3-25-13-18-17(21(25)27)5-4-6-19(18)26(12-15-7-9-16(22)10-8-15)30(28,29)20-11-23-14(2)24-20/h4-11H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyFLJWCKJKFVLSSB-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.74
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide

N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide (PubChem CID 123303926) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide
PubChem CID123303926
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide
SMILESCCN1Cc2c(cccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cnc(C)[nH]2)C1=O
InChIInChI=1S/C21H21ClN4O3S/c1-3-25-13-18-17(21(25)27)5-4-6-19(18)26(12-15-7-9-16(22)10-8-15)30(28,29)20-11-23-14(2)24-20/h4-11H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyFLJWCKJKFVLSSB-UHFFFAOYSA-N
XLogP3.74
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide (CID 123303926) is N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide is CCN1Cc2c(cccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cnc(C)[nH]2)C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide?
The InChIKey is FLJWCKJKFVLSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-3-25-13-18-17(21(25)27)5-4-6-19(18)26(12-15-7-9-16(22)10-8-15)30(28,29)20-11-23-14(2)24-20/h4-11H,3,12-13H2,1-2H3,(H,23,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide?
N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 444.94 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-4-yl)-2-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 123303926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).