2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid

C18H19BrClN3O5S — CID 58990840

IUPAC2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
SMILESCc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CC(=O)O)CC2)cn(C)c1=O
InChIInChI=1S/C18H19BrClN3O5S/c1-10-16(21-13-4-3-11(19)7-12(13)20)14(9-23(2)17(10)26)22-29(27,28)18(5-6-18)8-15(24)25/h3-4,7,9,21-22H,5-6,8H2,1-2H3,(H,24,25)
InChIKeyRKNAKLUPNMEAQD-UHFFFAOYSA-N
MW504.79 g/mol
LogP3.60
Rot. Bonds7

About 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid

2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid (PubChem CID 58990840) has the molecular formula C18H19BrClN3O5S and a molecular weight of 504.79 g/mol. Its IUPAC name is 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
PubChem CID58990840
Molecular FormulaC18H19BrClN3O5S
Molecular Weight504.79 g/mol
Exact Mass502.99
IUPAC Name2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
SMILESCc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CC(=O)O)CC2)cn(C)c1=O
InChIInChI=1S/C18H19BrClN3O5S/c1-10-16(21-13-4-3-11(19)7-12(13)20)14(9-23(2)17(10)26)22-29(27,28)18(5-6-18)8-15(24)25/h3-4,7,9,21-22H,5-6,8H2,1-2H3,(H,24,25)
InChIKeyRKNAKLUPNMEAQD-UHFFFAOYSA-N
XLogP3.60
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.79
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid (CID 58990840) is 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid is Cc1c(Nc2ccc(Br)cc2Cl)c(NS(=O)(=O)C2(CC(=O)O)CC2)cn(C)c1=O.
What is the InChIKey of 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
The InChIKey is RKNAKLUPNMEAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O5S/c1-10-16(21-13-4-3-11(19)7-12(13)20)14(9-23(2)17(10)26)22-29(27,28)18(5-6-18)8-15(24)25/h3-4,7,9,21-22H,5-6,8H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid has a molecular weight of 504.79 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-bromo-2-chloroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid is sourced from PubChem (CID 58990840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).