2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide

C21H23ClN6O4S — CID 118724129

IUPAC2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIInChI=1S/C21H23ClN6O4S/c1-21(2,23)20(29)26-13-5-4-6-15(11-13)33(30,31)28-19-18(24-9-10-25-19)27-17-12-14(32-3)7-8-16(17)22/h4-12H,23H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyHCUPRUKVLZADNR-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.36
Rot. Bonds8

About 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide

2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide (PubChem CID 118724129) has the molecular formula C21H23ClN6O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide
PubChem CID118724129
Molecular FormulaC21H23ClN6O4S
Molecular Weight490.97 g/mol
Exact Mass490.12
IUPAC Name2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIInChI=1S/C21H23ClN6O4S/c1-21(2,23)20(29)26-13-5-4-6-15(11-13)33(30,31)28-19-18(24-9-10-25-19)27-17-12-14(32-3)7-8-16(17)22/h4-12H,23H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyHCUPRUKVLZADNR-UHFFFAOYSA-N
XLogP3.36
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide (CID 118724129) is 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide is COc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1.
What is the InChIKey of 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide?
The InChIKey is HCUPRUKVLZADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4S/c1-21(2,23)20(29)26-13-5-4-6-15(11-13)33(30,31)28-19-18(24-9-10-25-19)27-17-12-14(32-3)7-8-16(17)22/h4-12H,23H2,1-3H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide?
2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide has a molecular weight of 490.97 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 118724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).